Molecule SMILES: C1C2CC3CC(CN12)O3
Rotational constants A, B, C (GHz): 2.65123, 1.85915, 1.4596
Dipole moment mu (Debye): 2.1463
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 971.2691
Zero-point vibrational energy (Hartree): 0.17419
Internal energy at 0 K (Hartree): -403.101124
Internal energy at 298.15 K (Hartree): -403.094038
Enthalpy at 298.15 K (Hartree): -403.093094
Free energy at 298.15 K (Hartree): -403.132228
Heat capacity at 298.15 K (cal/mol K): 29.321
Atomization energy at 0 K (kcal/mol): -1896.5060179931
Atomization energy at 298.15 K (kcal/mol): -1909.8349366621
Atomization enthalpy at 298.15 K (kcal/mol): -1921.096840685
Atomization free energy at 298.15 K (kcal/mol): -1759.7755719471