Molecule SMILES: CC1(C)CC2OC1C=C2
Rotational constants A, B, C (GHz): 2.73597, 1.69966, 1.50908
Dipole moment mu (Debye): 1.5674
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1000.2787
Zero-point vibrational energy (Hartree): 0.183914
Internal energy at 0 K (Hartree): -387.096126
Internal energy at 298.15 K (Hartree): -387.088318
Enthalpy at 298.15 K (Hartree): -387.087374
Free energy at 298.15 K (Hartree): -387.127627
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -2041.9738993551
Atomization energy at 298.15 K (kcal/mol): -2055.7389367791
Atomization enthalpy at 298.15 K (kcal/mol): -2067.593836807
Atomization free energy at 298.15 K (kcal/mol): -1899.1152004151