Molecule SMILES: CC1(CN1)C12CC1CO2
Rotational constants A, B, C (GHz): 2.94562, 1.36037, 1.279
Dipole moment mu (Debye): 0.9404
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1106.2411
Zero-point vibrational energy (Hartree): 0.170687
Internal energy at 0 K (Hartree): -403.07943
Internal energy at 298.15 K (Hartree): -403.070943
Enthalpy at 298.15 K (Hartree): -403.069999
Free energy at 298.15 K (Hartree): -403.11252
Heat capacity at 298.15 K (cal/mol K): 32.883
Atomization energy at 0 K (kcal/mol): -1882.892837747
Atomization energy at 298.15 K (kcal/mol): -1895.3426163071
Atomization enthalpy at 298.15 K (kcal/mol): -1906.60452033
Atomization free energy at 298.15 K (kcal/mol): -1747.4086245751