Molecule SMILES: CC1OC(C)C(C)=C1C
Rotational constants A, B, C (GHz): 1.96945, 1.62636, 1.00287
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1297.7937
Zero-point vibrational energy (Hartree): 0.203452
Internal energy at 0 K (Hartree): -388.323844
Internal energy at 298.15 K (Hartree): -388.313405
Enthalpy at 298.15 K (Hartree): -388.312461
Free energy at 298.15 K (Hartree): -388.358851
Heat capacity at 298.15 K (cal/mol K): 38.643
Atomization energy at 0 K (kcal/mol): -2184.5263739031
Atomization energy at 298.15 K (kcal/mol): -2198.417540636
Atomization enthalpy at 298.15 K (kcal/mol): -2211.458432674
Atomization free energy at 298.15 K (kcal/mol): -2030.496759745