Molecule SMILES: O=COC1CN2CC1C2
Rotational constants A, B, C (GHz): 4.72145, 0.95607, 0.93621
Dipole moment mu (Debye): 3.5306
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1277.6429
Zero-point vibrational energy (Hartree): 0.149492
Internal energy at 0 K (Hartree): -439.067076
Internal energy at 298.15 K (Hartree): -439.059567
Enthalpy at 298.15 K (Hartree): -439.058623
Free energy at 298.15 K (Hartree): -439.100011
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1738.807358712
Atomization energy at 298.15 K (kcal/mol): -1750.093108077
Atomization enthalpy at 298.15 K (kcal/mol): -1760.16902009
Atomization free energy at 298.15 K (kcal/mol): -1616.340819745