Molecule SMILES: C1CC2CC3OC3C2=C1
Rotational constants A, B, C (GHz): 3.47736, 1.4999, 1.1834
Dipole moment mu (Debye): 1.7654
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1064.1831
Zero-point vibrational energy (Hartree): 0.162149
Internal energy at 0 K (Hartree): -385.888598
Internal energy at 298.15 K (Hartree): -385.881678
Enthalpy at 298.15 K (Hartree): -385.880733
Free energy at 298.15 K (Hartree): -385.91984
Heat capacity at 298.15 K (cal/mol K): 28.401
Atomization energy at 0 K (kcal/mol): -1912.0908315171
Atomization energy at 298.15 K (kcal/mol): -1924.6359914451
Atomization enthalpy at 298.15 K (kcal/mol): -1935.304271954
Atomization free energy at 298.15 K (kcal/mol): -1782.4405695181