Molecule SMILES: C1CC2CC=CC(C2)O1
Rotational constants A, B, C (GHz): 2.29027, 1.97793, 1.58854
Dipole moment mu (Debye): 1.627
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 969.9451
Zero-point vibrational energy (Hartree): 0.187143
Internal energy at 0 K (Hartree): -387.115043
Internal energy at 298.15 K (Hartree): -387.108005
Enthalpy at 298.15 K (Hartree): -387.107061
Free energy at 298.15 K (Hartree): -387.145998
Heat capacity at 298.15 K (cal/mol K): 29.831
Atomization energy at 0 K (kcal/mol): -2053.8444871081
Atomization energy at 298.15 K (kcal/mol): -2068.0927064621
Atomization enthalpy at 298.15 K (kcal/mol): -2079.94760649
Atomization free energy at 298.15 K (kcal/mol): -1910.6431682541