Molecule SMILES: OC12CC=CC11CC2C1
Rotational constants A, B, C (GHz): 2.64456, 1.97091, 1.60977
Dipole moment mu (Debye): 1.1798
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 919.0761
Zero-point vibrational energy (Hartree): 0.160904
Internal energy at 0 K (Hartree): -385.817485
Internal energy at 298.15 K (Hartree): -385.810499
Enthalpy at 298.15 K (Hartree): -385.809555
Free energy at 298.15 K (Hartree): -385.848159
Heat capacity at 298.15 K (cal/mol K): 30.11
Atomization energy at 0 K (kcal/mol): -1867.466784
Atomization energy at 298.15 K (kcal/mol): -1879.9705283341
Atomization enthalpy at 298.15 K (kcal/mol): -1890.639436352
Atomization free energy at 298.15 K (kcal/mol): -1737.4600968891