Molecule SMILES: CC1(O)CN2CC2C1O
Rotational constants A, B, C (GHz): 2.47547, 1.65414, 1.33042
Dipole moment mu (Debye): 1.2497
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1042.2961
Zero-point vibrational energy (Hartree): 0.170784
Internal energy at 0 K (Hartree): -440.258505
Internal energy at 298.15 K (Hartree): -440.24985
Enthalpy at 298.15 K (Hartree): -440.248905
Free energy at 298.15 K (Hartree): -440.291045
Heat capacity at 298.15 K (cal/mol K): 34.581
Atomization energy at 0 K (kcal/mol): -1858.5881591591
Atomization energy at 298.15 K (kcal/mol): -1870.931888698
Atomization enthalpy at 298.15 K (kcal/mol): -1882.193165212
Atomization free energy at 298.15 K (kcal/mol): -1722.502792365