Molecule SMILES: CN1CCC11C2CC1O2
Rotational constants A, B, C (GHz): 2.9395, 1.60493, 1.2112
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1072.0008
Zero-point vibrational energy (Hartree): 0.170881
Internal energy at 0 K (Hartree): -403.046587
Internal energy at 298.15 K (Hartree): -403.038619
Enthalpy at 298.15 K (Hartree): -403.037675
Free energy at 298.15 K (Hartree): -403.078888
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1862.28355966
Atomization energy at 298.15 K (kcal/mol): -1875.059015391
Atomization enthalpy at 298.15 K (kcal/mol): -1886.320919414
Atomization free energy at 298.15 K (kcal/mol): -1726.304241887