Molecule SMILES: COC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.35632, 1.6833, 1.43529
Dipole moment mu (Debye): 0.9798
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 926.0779
Zero-point vibrational energy (Hartree): 0.154019
Internal energy at 0 K (Hartree): -347.787418
Internal energy at 298.15 K (Hartree): -347.779971
Enthalpy at 298.15 K (Hartree): -347.779027
Free energy at 298.15 K (Hartree): -347.818904
Heat capacity at 298.15 K (cal/mol K): 28.771
Atomization energy at 0 K (kcal/mol): -1752.447521845
Atomization energy at 298.15 K (kcal/mol): -1763.772804277
Atomization enthalpy at 298.15 K (kcal/mol): -1773.849343799
Atomization free energy at 298.15 K (kcal/mol): -1632.077490447