Molecule SMILES: CC(C)C1C2OC1C=C2
Rotational constants A, B, C (GHz): 3.32038, 1.20215, 1.08143
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1223.4453
Zero-point vibrational energy (Hartree): 0.182197
Internal energy at 0 K (Hartree): -387.04556
Internal energy at 298.15 K (Hartree): -387.037073
Enthalpy at 298.15 K (Hartree): -387.036129
Free energy at 298.15 K (Hartree): -387.078517
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -2010.2432792611
Atomization energy at 298.15 K (kcal/mol): -2023.5822380741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.437138102
Atomization free energy at 298.15 K (kcal/mol): -1868.298233425