Molecule SMILES: OCC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 6.48149, 0.77676, 0.73654
Dipole moment mu (Debye): 4.5369
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1503.234
Zero-point vibrational energy (Hartree): 0.146599
Internal energy at 0 K (Hartree): -439.047056
Internal energy at 298.15 K (Hartree): -439.038255
Enthalpy at 298.15 K (Hartree): -439.037311
Free energy at 298.15 K (Hartree): -439.081016
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1726.2446285321
Atomization energy at 298.15 K (kcal/mol): -1736.7196362691
Atomization enthalpy at 298.15 K (kcal/mol): -1746.795548282
Atomization free energy at 298.15 K (kcal/mol): -1604.4212862901