Molecule SMILES: OC1CN2CC2C1C=O
Rotational constants A, B, C (GHz): 2.80292, 1.53681, 1.26263
Dipole moment mu (Debye): 2.2418
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1028.128
Zero-point vibrational energy (Hartree): 0.148671
Internal energy at 0 K (Hartree): -439.070271
Internal energy at 298.15 K (Hartree): -439.062535
Enthalpy at 298.15 K (Hartree): -439.061591
Free energy at 298.15 K (Hartree): -439.102543
Heat capacity at 298.15 K (cal/mol K): 30.053
Atomization energy at 0 K (kcal/mol): -1740.812249967
Atomization energy at 298.15 K (kcal/mol): -1751.955554789
Atomization enthalpy at 298.15 K (kcal/mol): -1762.031466802
Atomization free energy at 298.15 K (kcal/mol): -1617.929672533