Molecule SMILES: CC1=CCC=CC=C1C
Rotational constants A, B, C (GHz): 2.44927, 1.53697, 1.06311
Dipole moment mu (Debye): 0.3979
Isotropic polarizability alpha (Bohr^3): 95.13
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1208.6815
Zero-point vibrational energy (Hartree): 0.183168
Internal energy at 0 K (Hartree): -349.985991
Internal energy at 298.15 K (Hartree): -349.977218
Enthalpy at 298.15 K (Hartree): -349.976274
Free energy at 298.15 K (Hartree): -350.018746
Heat capacity at 298.15 K (cal/mol K): 34.546
Atomization energy at 0 K (kcal/mol): -2109.5390484031
Atomization energy at 298.15 K (kcal/mol): -2122.6991671511
Atomization enthalpy at 298.15 K (kcal/mol): -2134.554067179
Atomization free energy at 298.15 K (kcal/mol): -1967.7232694211