Molecule SMILES: CC1C2OCC1(C)C=C2
Rotational constants A, B, C (GHz): 2.14298, 2.00882, 1.55741
Dipole moment mu (Debye): 1.5502
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 997.1063
Zero-point vibrational energy (Hartree): 0.18355
Internal energy at 0 K (Hartree): -387.096397
Internal energy at 298.15 K (Hartree): -387.088314
Enthalpy at 298.15 K (Hartree): -387.08737
Free energy at 298.15 K (Hartree): -387.128191
Heat capacity at 298.15 K (cal/mol K): 33.03
Atomization energy at 0 K (kcal/mol): -2042.1439542941
Atomization energy at 298.15 K (kcal/mol): -2055.7364267431
Atomization enthalpy at 298.15 K (kcal/mol): -2067.591326771
Atomization free energy at 298.15 K (kcal/mol): -1899.469115491