Molecule SMILES: OCC1NCC=CC1=O
Rotational constants A, B, C (GHz): 2.70452, 1.46526, 1.05348
Dipole moment mu (Debye): 4.1646
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1139.4935
Zero-point vibrational energy (Hartree): 0.148811
Internal energy at 0 K (Hartree): -439.098295
Internal energy at 298.15 K (Hartree): -439.090027
Enthalpy at 298.15 K (Hartree): -439.089083
Free energy at 298.15 K (Hartree): -439.131337
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1758.3975621831
Atomization energy at 298.15 K (kcal/mol): -1769.2070322171
Atomization enthalpy at 298.15 K (kcal/mol): -1779.28294423
Atomization free energy at 298.15 K (kcal/mol): -1635.998166679