Molecule SMILES: C1OC2CC1CC=CC2
Rotational constants A, B, C (GHz): 2.2268, 1.98387, 1.44305
Dipole moment mu (Debye): 1.5868
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1010.1002
Zero-point vibrational energy (Hartree): 0.186416
Internal energy at 0 K (Hartree): -387.111213
Internal energy at 298.15 K (Hartree): -387.10371
Enthalpy at 298.15 K (Hartree): -387.102766
Free energy at 298.15 K (Hartree): -387.143238
Heat capacity at 298.15 K (cal/mol K): 30.135
Atomization energy at 0 K (kcal/mol): -2051.4411276381
Atomization energy at 298.15 K (kcal/mol): -2065.3975553071
Atomization enthalpy at 298.15 K (kcal/mol): -2077.252455335
Atomization free energy at 298.15 K (kcal/mol): -1908.9112434141