Molecule SMILES: CC1(OC1C=O)C1CN1
Rotational constants A, B, C (GHz): 3.91573, 1.06665, 0.95165
Dipole moment mu (Debye): 1.8789
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0484
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1249.6771
Zero-point vibrational energy (Hartree): 0.145684
Internal energy at 0 K (Hartree): -439.044595
Internal energy at 298.15 K (Hartree): -439.035614
Enthalpy at 298.15 K (Hartree): -439.03467
Free energy at 298.15 K (Hartree): -439.078376
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1724.7003288831
Atomization energy at 298.15 K (kcal/mol): -1735.062385
Atomization enthalpy at 298.15 K (kcal/mol): -1745.138297013
Atomization free energy at 298.15 K (kcal/mol): -1602.76466253