Molecule SMILES: CC(C=O)(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.3544, 1.36996, 1.21969
Dipole moment mu (Debye): 1.6665
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1120.3409
Zero-point vibrational energy (Hartree): 0.143722
Internal energy at 0 K (Hartree): -439.061454
Internal energy at 298.15 K (Hartree): -439.05181
Enthalpy at 298.15 K (Hartree): -439.050866
Free energy at 298.15 K (Hartree): -439.096154
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1735.2795031141
Atomization energy at 298.15 K (kcal/mol): -1745.225520764
Atomization enthalpy at 298.15 K (kcal/mol): -1755.301432777
Atomization free energy at 298.15 K (kcal/mol): -1613.920517532