Molecule SMILES: CC12CC1C1(CN1)CO2
Rotational constants A, B, C (GHz): 3.35925, 1.30219, 1.19836
Dipole moment mu (Debye): 2.1414
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1129.032
Zero-point vibrational energy (Hartree): 0.171578
Internal energy at 0 K (Hartree): -403.11265
Internal energy at 298.15 K (Hartree): -403.104495
Enthalpy at 298.15 K (Hartree): -403.10355
Free energy at 298.15 K (Hartree): -403.14503
Heat capacity at 298.15 K (cal/mol K): 32.424
Atomization energy at 0 K (kcal/mol): -1903.738686727
Atomization energy at 298.15 K (kcal/mol): -1916.3967982751
Atomization enthalpy at 298.15 K (kcal/mol): -1927.658074789
Atomization free energy at 298.15 K (kcal/mol): -1767.8089421651