Molecule SMILES: CC1C=CCC11CC1O
Rotational constants A, B, C (GHz): 2.35234, 1.45245, 1.21546
Dipole moment mu (Debye): 1.3274
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1150.2233
Zero-point vibrational energy (Hartree): 0.182396
Internal energy at 0 K (Hartree): -387.085575
Internal energy at 298.15 K (Hartree): -387.076702
Enthalpy at 298.15 K (Hartree): -387.075758
Free energy at 298.15 K (Hartree): -387.119029
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -2035.3530518961
Atomization energy at 298.15 K (kcal/mol): -2048.4497922351
Atomization enthalpy at 298.15 K (kcal/mol): -2060.304692263
Atomization free energy at 298.15 K (kcal/mol): -1893.7198780331