Molecule SMILES: CC1C2OC2C2CCC12
Rotational constants A, B, C (GHz): 2.49891, 1.8469, 1.37865
Dipole moment mu (Debye): 1.7357
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1025.3787
Zero-point vibrational energy (Hartree): 0.184554
Internal energy at 0 K (Hartree): -387.077518
Internal energy at 298.15 K (Hartree): -387.069804
Enthalpy at 298.15 K (Hartree): -387.06886
Free energy at 298.15 K (Hartree): -387.109409
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -2030.297211883
Atomization energy at 298.15 K (kcal/mol): -2044.121235153
Atomization enthalpy at 298.15 K (kcal/mol): -2055.976135181
Atomization free energy at 298.15 K (kcal/mol): -1887.683241453