Molecule SMILES: CC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.29779, 1.79592, 1.22715
Dipole moment mu (Debye): 0.6114
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2101
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1027.1197
Zero-point vibrational energy (Hartree): 0.179045
Internal energy at 0 K (Hartree): -311.889577
Internal energy at 298.15 K (Hartree): -311.881793
Enthalpy at 298.15 K (Hartree): -311.880848
Free energy at 298.15 K (Hartree): -311.922071
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1952.886446625
Atomization energy at 298.15 K (kcal/mol): -1965.7779915211
Atomization enthalpy at 298.15 K (kcal/mol): -1977.039895544
Atomization free energy at 298.15 K (kcal/mol): -1820.0340061991