Molecule SMILES: CN1CC=C(C1=O)C=O
Rotational constants A, B, C (GHz): 3.22369, 1.30823, 0.94157
Dipole moment mu (Debye): 6.6014
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1195.0943
Zero-point vibrational energy (Hartree): 0.123693
Internal energy at 0 K (Hartree): -437.93994
Internal energy at 298.15 K (Hartree): -437.931349
Enthalpy at 298.15 K (Hartree): -437.930405
Free energy at 298.15 K (Hartree): -437.973647
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1659.370994402
Atomization energy at 298.15 K (kcal/mol): -1668.2006735411
Atomization enthalpy at 298.15 K (kcal/mol): -1677.090593544
Atomization free energy at 298.15 K (kcal/mol): -1550.7598541551