Molecule SMILES: CC1=CCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.7558, 1.732, 1.33781
Dipole moment mu (Debye): 1.6666
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1016.9354
Zero-point vibrational energy (Hartree): 0.160149
Internal energy at 0 K (Hartree): -385.865468
Internal energy at 298.15 K (Hartree): -385.857963
Enthalpy at 298.15 K (Hartree): -385.857018
Free energy at 298.15 K (Hartree): -385.897241
Heat capacity at 298.15 K (cal/mol K): 29.903
Atomization energy at 0 K (kcal/mol): -1897.5765483471
Atomization energy at 298.15 K (kcal/mol): -1909.7546155101
Atomization enthalpy at 298.15 K (kcal/mol): -1920.422896019
Atomization free energy at 298.15 K (kcal/mol): -1768.2594936271