Molecule SMILES: N=COC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.98261, 1.7606, 1.25622
Dipole moment mu (Debye): 4.4093
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 962.3626
Zero-point vibrational energy (Hartree): 0.116861
Internal energy at 0 K (Hartree): -399.786606
Internal energy at 298.15 K (Hartree): -399.778645
Enthalpy at 298.15 K (Hartree): -399.777701
Free energy at 298.15 K (Hartree): -399.819296
Heat capacity at 298.15 K (cal/mol K): 28.411
Atomization energy at 0 K (kcal/mol): -1467.000580344
Atomization energy at 298.15 K (kcal/mol): -1475.3364099
Atomization enthalpy at 298.15 K (kcal/mol): -1483.633961407
Atomization free energy at 298.15 K (kcal/mol): -1366.878381849