Molecule SMILES: CC1(O)C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 3.10483, 1.73508, 1.69653
Dipole moment mu (Debye): 2.3199
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 897.4926
Zero-point vibrational energy (Hartree): 0.148088
Internal energy at 0 K (Hartree): -401.885187
Internal energy at 298.15 K (Hartree): -401.877953
Enthalpy at 298.15 K (Hartree): -401.877009
Free energy at 298.15 K (Hartree): -401.916262
Heat capacity at 298.15 K (cal/mol K): 29.849
Atomization energy at 0 K (kcal/mol): -1761.346226974
Atomization energy at 298.15 K (kcal/mol): -1772.805168823
Atomization enthalpy at 298.15 K (kcal/mol): -1782.881080836
Atomization free energy at 298.15 K (kcal/mol): -1637.9685449391