Molecule SMILES: OC1CN2C(CC=O)C12
Rotational constants A, B, C (GHz): 2.77292, 1.18938, 1.09689
Dipole moment mu (Debye): 2.6408
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1173.825
Zero-point vibrational energy (Hartree): 0.146735
Internal energy at 0 K (Hartree): -439.03315
Internal energy at 298.15 K (Hartree): -439.024507
Enthalpy at 298.15 K (Hartree): -439.023563
Free energy at 298.15 K (Hartree): -439.067306
Heat capacity at 298.15 K (cal/mol K): 31.765
Atomization energy at 0 K (kcal/mol): -1717.518488378
Atomization energy at 298.15 K (kcal/mol): -1728.0926425371
Atomization enthalpy at 298.15 K (kcal/mol): -1738.1685545501
Atomization free energy at 298.15 K (kcal/mol): -1595.8181379