Molecule SMILES: CC1CC2(CO2)C11CN1
Rotational constants A, B, C (GHz): 2.44486, 1.55776, 1.14254
Dipole moment mu (Debye): 2.6443
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1140.2833
Zero-point vibrational energy (Hartree): 0.170354
Internal energy at 0 K (Hartree): -403.090992
Internal energy at 298.15 K (Hartree): -403.082366
Enthalpy at 298.15 K (Hartree): -403.081422
Free energy at 298.15 K (Hartree): -403.124147
Heat capacity at 298.15 K (cal/mol K): 33.265
Atomization energy at 0 K (kcal/mol): -1890.1480968051
Atomization energy at 298.15 K (kcal/mol): -1902.510651614
Atomization enthalpy at 298.15 K (kcal/mol): -1913.772555637
Atomization free energy at 298.15 K (kcal/mol): -1754.7046717181