Molecule SMILES: C1C2COC3CC=CC123
Rotational constants A, B, C (GHz): 2.83483, 1.87292, 1.36362
Dipole moment mu (Debye): 1.4654
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 975.7524
Zero-point vibrational energy (Hartree): 0.162015
Internal energy at 0 K (Hartree): -385.893027
Internal energy at 298.15 K (Hartree): -385.886034
Enthalpy at 298.15 K (Hartree): -385.885089
Free energy at 298.15 K (Hartree): -385.924251
Heat capacity at 298.15 K (cal/mol K): 28.683
Atomization energy at 0 K (kcal/mol): -1914.8700688781
Atomization energy at 298.15 K (kcal/mol): -1927.369420649
Atomization enthalpy at 298.15 K (kcal/mol): -1938.037701158
Atomization free energy at 298.15 K (kcal/mol): -1785.208511717