Molecule SMILES: CN1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.85951, 2.18548, 1.81959
Dipole moment mu (Debye): 3.1045
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 796.0467
Zero-point vibrational energy (Hartree): 0.118404
Internal energy at 0 K (Hartree): -399.781694
Internal energy at 298.15 K (Hartree): -399.774145
Enthalpy at 298.15 K (Hartree): -399.773201
Free energy at 298.15 K (Hartree): -399.813396
Heat capacity at 298.15 K (cal/mol K): 27.626
Atomization energy at 0 K (kcal/mol): -1463.918256136
Atomization energy at 298.15 K (kcal/mol): -1472.5126194
Atomization enthalpy at 298.15 K (kcal/mol): -1480.810170907
Atomization free energy at 298.15 K (kcal/mol): -1363.176078749