Molecule SMILES: CN1C2C(O)C2CC1=O
Rotational constants A, B, C (GHz): 2.46403, 1.60395, 1.32081
Dipole moment mu (Debye): 3.3323
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1034.8823
Zero-point vibrational energy (Hartree): 0.147894
Internal energy at 0 K (Hartree): -439.108063
Internal energy at 298.15 K (Hartree): -439.099485
Enthalpy at 298.15 K (Hartree): -439.098541
Free energy at 298.15 K (Hartree): -439.141305
Heat capacity at 298.15 K (cal/mol K): 31.856
Atomization energy at 0 K (kcal/mol): -1764.5270700951
Atomization energy at 298.15 K (kcal/mol): -1775.142012339
Atomization enthalpy at 298.15 K (kcal/mol): -1785.217924352
Atomization free energy at 298.15 K (kcal/mol): -1642.253176391