Molecule SMILES: COCC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.34756, 1.06354, 0.88201
Dipole moment mu (Debye): 1.6017
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1335.3394
Zero-point vibrational energy (Hartree): 0.146057
Internal energy at 0 K (Hartree): -439.041132
Internal energy at 298.15 K (Hartree): -439.032221
Enthalpy at 298.15 K (Hartree): -439.031276
Free energy at 298.15 K (Hartree): -439.075717
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1722.527265216
Atomization energy at 298.15 K (kcal/mol): -1732.933246963
Atomization enthalpy at 298.15 K (kcal/mol): -1743.008531467
Atomization free energy at 298.15 K (kcal/mol): -1601.096116099