Molecule SMILES: CC1(O)CC=CC1(C)O
Rotational constants A, B, C (GHz): 1.92068, 1.83999, 1.4902
Dipole moment mu (Debye): 2.0128
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1050.6276
Zero-point vibrational energy (Hartree): 0.179794
Internal energy at 0 K (Hartree): -424.233682
Internal energy at 298.15 K (Hartree): -424.223948
Enthalpy at 298.15 K (Hartree): -424.223003
Free energy at 298.15 K (Hartree): -424.266993
Heat capacity at 298.15 K (cal/mol K): 38.266
Atomization energy at 0 K (kcal/mol): -1991.6156745961
Atomization energy at 298.15 K (kcal/mol): -2004.1715021771
Atomization enthalpy at 298.15 K (kcal/mol): -2016.025774696
Atomization free energy at 298.15 K (kcal/mol): -1849.636743274