Molecule SMILES: OCC1CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.29903, 1.0681, 1.05119
Dipole moment mu (Debye): 3.6636
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1210.4713
Zero-point vibrational energy (Hartree): 0.148285
Internal energy at 0 K (Hartree): -439.08208
Internal energy at 298.15 K (Hartree): -439.073703
Enthalpy at 298.15 K (Hartree): -439.072759
Free energy at 298.15 K (Hartree): -439.115552
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1748.2225037481
Atomization energy at 298.15 K (kcal/mol): -1758.963575301
Atomization enthalpy at 298.15 K (kcal/mol): -1769.039487314
Atomization free energy at 298.15 K (kcal/mol): -1626.0929371141