Molecule SMILES: CC12CC1C1OCC1=C2
Rotational constants A, B, C (GHz): 3.91365, 1.37414, 1.20408
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1080.2008
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -385.842662
Internal energy at 298.15 K (Hartree): -385.835116
Enthalpy at 298.15 K (Hartree): -385.834172
Free energy at 298.15 K (Hartree): -385.874259
Heat capacity at 298.15 K (cal/mol K): 30.39
Atomization energy at 0 K (kcal/mol): -1883.2655780931
Atomization energy at 298.15 K (kcal/mol): -1895.4179173871
Atomization enthalpy at 298.15 K (kcal/mol): -1906.086825405
Atomization free energy at 298.15 K (kcal/mol): -1753.8380817891