Molecule SMILES: CC12OC3(C)C=CC1C23
Rotational constants A, B, C (GHz): 2.70309, 1.85654, 1.37584
Dipole moment mu (Debye): 1.336
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1003.5138
Zero-point vibrational energy (Hartree): 0.158334
Internal energy at 0 K (Hartree): -385.864019
Internal energy at 298.15 K (Hartree): -385.856138
Enthalpy at 298.15 K (Hartree): -385.855194
Free energy at 298.15 K (Hartree): -385.895642
Heat capacity at 298.15 K (cal/mol K): 32.126
Atomization energy at 0 K (kcal/mol): -1896.667287806
Atomization energy at 298.15 K (kcal/mol): -1908.609411585
Atomization enthalpy at 298.15 K (kcal/mol): -1919.278319603
Atomization free energy at 298.15 K (kcal/mol): -1767.256106736