Molecule SMILES: CC1(C)CC2OCC2=C1
Rotational constants A, B, C (GHz): 3.4743, 1.18453, 1.13853
Dipole moment mu (Debye): 1.5711
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1198.5534
Zero-point vibrational energy (Hartree): 0.182347
Internal energy at 0 K (Hartree): -387.062592
Internal energy at 298.15 K (Hartree): -387.054084
Enthalpy at 298.15 K (Hartree): -387.05314
Free energy at 298.15 K (Hartree): -387.095165
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -2020.931012549
Atomization energy at 298.15 K (kcal/mol): -2034.2567936731
Atomization enthalpy at 298.15 K (kcal/mol): -2046.111693701
Atomization free energy at 298.15 K (kcal/mol): -1878.7450032571