Molecule SMILES: CC1=CCN2CC(O)C12
Rotational constants A, B, C (GHz): 2.10347, 1.97494, 1.20728
Dipole moment mu (Debye): 1.5818
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1079.8342
Zero-point vibrational energy (Hartree): 0.172072
Internal energy at 0 K (Hartree): -403.134906
Internal energy at 298.15 K (Hartree): -403.126657
Enthalpy at 298.15 K (Hartree): -403.125713
Free energy at 298.15 K (Hartree): -403.167618
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1917.704527031
Atomization energy at 298.15 K (kcal/mol): -1930.3036527331
Atomization enthalpy at 298.15 K (kcal/mol): -1941.565556756
Atomization free energy at 298.15 K (kcal/mol): -1781.983115457