Molecule SMILES: CC12CCC11OC2C=C1
Rotational constants A, B, C (GHz): 2.66293, 2.06783, 1.6164
Dipole moment mu (Debye): 2.0502
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 911.4118
Zero-point vibrational energy (Hartree): 0.158534
Internal energy at 0 K (Hartree): -385.753662
Internal energy at 298.15 K (Hartree): -385.746418
Enthalpy at 298.15 K (Hartree): -385.745474
Free energy at 298.15 K (Hartree): -385.784472
Heat capacity at 298.15 K (cal/mol K): 31.112
Atomization energy at 0 K (kcal/mol): -1827.4172770931
Atomization energy at 298.15 K (kcal/mol): -1839.7591241051
Atomization enthalpy at 298.15 K (kcal/mol): -1850.428032123
Atomization free energy at 298.15 K (kcal/mol): -1697.4959312061