Molecule SMILES: COC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.7782, 1.63516, 1.45107
Dipole moment mu (Debye): 0.6888
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1001.6827
Zero-point vibrational energy (Hartree): 0.160212
Internal energy at 0 K (Hartree): -385.848504
Internal energy at 298.15 K (Hartree): -385.84092
Enthalpy at 298.15 K (Hartree): -385.839976
Free energy at 298.15 K (Hartree): -385.880432
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1886.931485671
Atomization energy at 298.15 K (kcal/mol): -1899.0599796231
Atomization enthalpy at 298.15 K (kcal/mol): -1909.728887641
Atomization free energy at 298.15 K (kcal/mol): -1757.711694846