Molecule SMILES: CCC1C2OCC=CC12
Rotational constants A, B, C (GHz): 2.74755, 1.33005, 1.19397
Dipole moment mu (Debye): 1.1877
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1173.9031
Zero-point vibrational energy (Hartree): 0.183611
Internal energy at 0 K (Hartree): -387.080019
Internal energy at 298.15 K (Hartree): -387.0715
Enthalpy at 298.15 K (Hartree): -387.070556
Free energy at 298.15 K (Hartree): -387.113299
Heat capacity at 298.15 K (cal/mol K): 32.873
Atomization energy at 0 K (kcal/mol): -2031.866611892
Atomization energy at 298.15 K (kcal/mol): -2045.1854904171
Atomization enthalpy at 298.15 K (kcal/mol): -2057.040390445
Atomization free energy at 298.15 K (kcal/mol): -1890.124251463