Molecule SMILES: CCC12CC=CC1(C)O2
Rotational constants A, B, C (GHz): 2.51337, 1.52008, 1.10803
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1185.3616
Zero-point vibrational energy (Hartree): 0.181158
Internal energy at 0 K (Hartree): -387.097956
Internal energy at 298.15 K (Hartree): -387.088827
Enthalpy at 298.15 K (Hartree): -387.087883
Free energy at 298.15 K (Hartree): -387.131571
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -2043.1222408251
Atomization energy at 298.15 K (kcal/mol): -2056.0583388601
Atomization enthalpy at 298.15 K (kcal/mol): -2067.913238888
Atomization free energy at 298.15 K (kcal/mol): -1901.5900959111