Molecule SMILES: N=COC1CC1CC=O
Rotational constants A, B, C (GHz): 3.88041, 0.71567, 0.65071
Dipole moment mu (Debye): 4.6927
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1684.8656
Zero-point vibrational energy (Hartree): 0.145088
Internal energy at 0 K (Hartree): -439.069207
Internal energy at 298.15 K (Hartree): -439.059583
Enthalpy at 298.15 K (Hartree): -439.058639
Free energy at 298.15 K (Hartree): -439.105726
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1740.1445803911
Atomization energy at 298.15 K (kcal/mol): -1750.103148221
Atomization enthalpy at 298.15 K (kcal/mol): -1760.179060234
Atomization free energy at 298.15 K (kcal/mol): -1619.92703368