Molecule SMILES: CCC1C(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.15879, 1.59992, 0.95993
Dipole moment mu (Debye): 1.2366
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1210.9726
Zero-point vibrational energy (Hartree): 0.147124
Internal energy at 0 K (Hartree): -439.127039
Internal energy at 298.15 K (Hartree): -439.118238
Enthalpy at 298.15 K (Hartree): -439.117294
Free energy at 298.15 K (Hartree): -439.161382
Heat capacity at 298.15 K (cal/mol K): 32.017
Atomization energy at 0 K (kcal/mol): -1776.4346808791
Atomization energy at 298.15 K (kcal/mol): -1786.9096886161
Atomization enthalpy at 298.15 K (kcal/mol): -1796.9856006291
Atomization free energy at 298.15 K (kcal/mol): -1654.8516745841