Molecule SMILES: CC1C2OC1C1CCC21
Rotational constants A, B, C (GHz): 3.11992, 1.47609, 1.39696
Dipole moment mu (Debye): 1.6491
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1052.3172
Zero-point vibrational energy (Hartree): 0.184981
Internal energy at 0 K (Hartree): -387.055684
Internal energy at 298.15 K (Hartree): -387.04837
Enthalpy at 298.15 K (Hartree): -387.047425
Free energy at 298.15 K (Hartree): -387.086975
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -2016.596180377
Atomization energy at 298.15 K (kcal/mol): -2030.671207247
Atomization enthalpy at 298.15 K (kcal/mol): -2042.525479766
Atomization free energy at 298.15 K (kcal/mol): -1873.605704547