Molecule SMILES: CC1CC23COC2C1C3
Rotational constants A, B, C (GHz): 3.4853, 1.3928, 1.32124
Dipole moment mu (Debye): 1.7614
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1072.6492
Zero-point vibrational energy (Hartree): 0.184239
Internal energy at 0 K (Hartree): -386.985988
Internal energy at 298.15 K (Hartree): -386.978559
Enthalpy at 298.15 K (Hartree): -386.977615
Free energy at 298.15 K (Hartree): -387.017333
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1972.8613131131
Atomization energy at 298.15 K (kcal/mol): -1986.8641764481
Atomization enthalpy at 298.15 K (kcal/mol): -1998.719076476
Atomization free energy at 298.15 K (kcal/mol): -1829.9047227691