Molecule SMILES: C1OC2CC1C=CCC2
Rotational constants A, B, C (GHz): 2.26565, 1.97781, 1.4907
Dipole moment mu (Debye): 1.2135
Isotropic polarizability alpha (Bohr^3): 82.18
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 995.9091
Zero-point vibrational energy (Hartree): 0.186725
Internal energy at 0 K (Hartree): -387.108837
Internal energy at 298.15 K (Hartree): -387.101423
Enthalpy at 298.15 K (Hartree): -387.100479
Free energy at 298.15 K (Hartree): -387.140591
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -2049.950166254
Atomization energy at 298.15 K (kcal/mol): -2063.962442224
Atomization enthalpy at 298.15 K (kcal/mol): -2075.817342252
Atomization free energy at 298.15 K (kcal/mol): -1907.250227091