Molecule SMILES: CC1OC2(C)C=CCC12
Rotational constants A, B, C (GHz): 2.22086, 1.84885, 1.33106
Dipole moment mu (Debye): 1.6982
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1071.2868
Zero-point vibrational energy (Hartree): 0.182728
Internal energy at 0 K (Hartree): -387.099634
Internal energy at 298.15 K (Hartree): -387.091198
Enthalpy at 298.15 K (Hartree): -387.090253
Free energy at 298.15 K (Hartree): -387.1322
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -2044.175200927
Atomization energy at 298.15 K (kcal/mol): -2057.546162699
Atomization enthalpy at 298.15 K (kcal/mol): -2069.400435218
Atomization free energy at 298.15 K (kcal/mol): -1901.984799072