Molecule SMILES: CC1=CC(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.78181, 0.95309, 0.82737
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1447.5706
Zero-point vibrational energy (Hartree): 0.182584
Internal energy at 0 K (Hartree): -387.088778
Internal energy at 298.15 K (Hartree): -387.079804
Enthalpy at 298.15 K (Hartree): -387.07886
Free energy at 298.15 K (Hartree): -387.1231
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -2037.3629632231
Atomization energy at 298.15 K (kcal/mol): -2050.3963251531
Atomization enthalpy at 298.15 K (kcal/mol): -2062.251225181
Atomization free energy at 298.15 K (kcal/mol): -1896.2744671721