Molecule SMILES: CC1(O)CN2C(C=O)C12
Rotational constants A, B, C (GHz): 2.82292, 1.45976, 1.21368
Dipole moment mu (Debye): 1.4783
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1064.0088
Zero-point vibrational energy (Hartree): 0.145373
Internal energy at 0 K (Hartree): -439.035998
Internal energy at 298.15 K (Hartree): -439.027132
Enthalpy at 298.15 K (Hartree): -439.026188
Free energy at 298.15 K (Hartree): -439.069389
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1719.3056340101
Atomization energy at 298.15 K (kcal/mol): -1729.7398536621
Atomization enthalpy at 298.15 K (kcal/mol): -1739.815765675
Atomization free energy at 298.15 K (kcal/mol): -1597.1252391471