Molecule SMILES: OC12CC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.75585, 1.57471, 1.19313
Dipole moment mu (Debye): 1.4577
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1078.315
Zero-point vibrational energy (Hartree): 0.160069
Internal energy at 0 K (Hartree): -385.875166
Internal energy at 298.15 K (Hartree): -385.867071
Enthalpy at 298.15 K (Hartree): -385.866127
Free energy at 298.15 K (Hartree): -385.907605
Heat capacity at 298.15 K (cal/mol K): 32.335
Atomization energy at 0 K (kcal/mol): -1903.662130629
Atomization energy at 298.15 K (kcal/mol): -1915.469967482
Atomization enthalpy at 298.15 K (kcal/mol): -1926.1388755
Atomization free energy at 298.15 K (kcal/mol): -1774.7629969031