Molecule SMILES: CC1CC=CCC1C
Rotational constants A, B, C (GHz): 2.75448, 1.94699, 1.45625
Dipole moment mu (Debye): 0.2201
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 988.245
Zero-point vibrational energy (Hartree): 0.201678
Internal energy at 0 K (Hartree): -313.097988
Internal energy at 298.15 K (Hartree): -313.089685
Enthalpy at 298.15 K (Hartree): -313.088741
Free energy at 298.15 K (Hartree): -313.13001
Heat capacity at 298.15 K (cal/mol K): 32.731
Atomization energy at 0 K (kcal/mol): -2083.32360491
Atomization energy at 298.15 K (kcal/mol): -2097.666578123
Atomization enthalpy at 298.15 K (kcal/mol): -2110.115101665
Atomization free energy at 298.15 K (kcal/mol): -1936.8040184641