Molecule SMILES: N=COC1CC(C1)C=O
Rotational constants A, B, C (GHz): 6.81613, 0.64611, 0.63554
Dipole moment mu (Debye): 2.1835
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1716.793
Zero-point vibrational energy (Hartree): 0.145829
Internal energy at 0 K (Hartree): -439.076567
Internal energy at 298.15 K (Hartree): -439.067305
Enthalpy at 298.15 K (Hartree): -439.066361
Free energy at 298.15 K (Hartree): -439.112763
Heat capacity at 298.15 K (cal/mol K): 32.171
Atomization energy at 0 K (kcal/mol): -1744.7630466311
Atomization energy at 298.15 K (kcal/mol): -1754.948772719
Atomization enthalpy at 298.15 K (kcal/mol): -1765.024684732
Atomization free energy at 298.15 K (kcal/mol): -1624.342814513