Molecule SMILES: OCC1NC1CC=O
Rotational constants A, B, C (GHz): 6.02115, 0.86313, 0.83089
Dipole moment mu (Debye): 1.9496
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1349.3347
Zero-point vibrational energy (Hartree): 0.141003
Internal energy at 0 K (Hartree): -400.970928
Internal energy at 298.15 K (Hartree): -400.962167
Enthalpy at 298.15 K (Hartree): -400.961223
Free energy at 298.15 K (Hartree): -401.005705
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1582.321674328
Atomization energy at 298.15 K (kcal/mol): -1591.932602172
Atomization enthalpy at 298.15 K (kcal/mol): -1601.416145689
Atomization free energy at 298.15 K (kcal/mol): -1470.138125344