Molecule SMILES: CCC1C=CC2CC12O
Rotational constants A, B, C (GHz): 2.53847, 1.37236, 1.07085
Dipole moment mu (Debye): 1.3434
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1220.1901
Zero-point vibrational energy (Hartree): 0.18223
Internal energy at 0 K (Hartree): -387.086716
Internal energy at 298.15 K (Hartree): -387.077792
Enthalpy at 298.15 K (Hartree): -387.076848
Free energy at 298.15 K (Hartree): -387.120046
Heat capacity at 298.15 K (cal/mol K): 34.863
Atomization energy at 0 K (kcal/mol): -2036.0690396651
Atomization energy at 298.15 K (kcal/mol): -2049.1337770451
Atomization enthalpy at 298.15 K (kcal/mol): -2060.988677073
Atomization free energy at 298.15 K (kcal/mol): -1894.3580546861