Molecule SMILES: CC1NC11COCC1=O
Rotational constants A, B, C (GHz): 2.54909, 1.50038, 1.11102
Dipole moment mu (Debye): 1.1567
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1126.3672
Zero-point vibrational energy (Hartree): 0.147739
Internal energy at 0 K (Hartree): -439.083592
Internal energy at 298.15 K (Hartree): -439.075211
Enthalpy at 298.15 K (Hartree): -439.074267
Free energy at 298.15 K (Hartree): -439.116671
Heat capacity at 298.15 K (cal/mol K): 31.202
Atomization energy at 0 K (kcal/mol): -1749.1712973561
Atomization energy at 298.15 K (kcal/mol): -1759.9098588731
Atomization enthalpy at 298.15 K (kcal/mol): -1769.985770886
Atomization free energy at 298.15 K (kcal/mol): -1626.795119685