Molecule SMILES: OCC1C2CC1N2C=O
Rotational constants A, B, C (GHz): 4.63846, 0.89425, 0.85883
Dipole moment mu (Debye): 3.1487
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1360.6211
Zero-point vibrational energy (Hartree): 0.147358
Internal energy at 0 K (Hartree): -439.018944
Internal energy at 298.15 K (Hartree): -439.010559
Enthalpy at 298.15 K (Hartree): -439.009614
Free energy at 298.15 K (Hartree): -439.052438
Heat capacity at 298.15 K (cal/mol K): 31.129
Atomization energy at 0 K (kcal/mol): -1708.604095524
Atomization energy at 298.15 K (kcal/mol): -1719.3401470051
Atomization enthalpy at 298.15 K (kcal/mol): -1729.415431509
Atomization free energy at 298.15 K (kcal/mol): -1586.488334088