Molecule SMILES: CC1OCC11NC1C=O
Rotational constants A, B, C (GHz): 2.85287, 1.08435, 0.99627
Dipole moment mu (Debye): 2.45
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1259.852
Zero-point vibrational energy (Hartree): 0.145669
Internal energy at 0 K (Hartree): -439.046255
Internal energy at 298.15 K (Hartree): -439.037321
Enthalpy at 298.15 K (Hartree): -439.036376
Free energy at 298.15 K (Hartree): -439.080473
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1725.741993823
Atomization energy at 298.15 K (kcal/mol): -1736.133542863
Atomization enthalpy at 298.15 K (kcal/mol): -1746.208827367
Atomization free energy at 298.15 K (kcal/mol): -1604.0805489031