Molecule SMILES: CC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.97755, 1.76741, 1.36563
Dipole moment mu (Debye): 2.0863
Isotropic polarizability alpha (Bohr^3): 72.4
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 933.3293
Zero-point vibrational energy (Hartree): 0.155043
Internal energy at 0 K (Hartree): -347.799339
Internal energy at 298.15 K (Hartree): -347.792166
Enthalpy at 298.15 K (Hartree): -347.791222
Free energy at 298.15 K (Hartree): -347.830651
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1759.928056634
Atomization energy at 298.15 K (kcal/mol): -1771.4252765321
Atomization enthalpy at 298.15 K (kcal/mol): -1781.501816054
Atomization free energy at 298.15 K (kcal/mol): -1639.44883867