Molecule SMILES: CCC12OCC1NC2=O
Rotational constants A, B, C (GHz): 2.25974, 1.73464, 1.23486
Dipole moment mu (Debye): 4.047
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1068.6176
Zero-point vibrational energy (Hartree): 0.147493
Internal energy at 0 K (Hartree): -439.085035
Internal energy at 298.15 K (Hartree): -439.076588
Enthalpy at 298.15 K (Hartree): -439.075644
Free energy at 298.15 K (Hartree): -439.118155
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1750.0767928431
Atomization energy at 298.15 K (kcal/mol): -1760.773938766
Atomization enthalpy at 298.15 K (kcal/mol): -1770.849850779
Atomization free energy at 298.15 K (kcal/mol): -1627.726343041