Molecule SMILES: COC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.69857, 1.10368, 1.05956
Dipole moment mu (Debye): 1.0557
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1252.1482
Zero-point vibrational energy (Hartree): 0.18288
Internal energy at 0 K (Hartree): -387.017877
Internal energy at 298.15 K (Hartree): -387.009692
Enthalpy at 298.15 K (Hartree): -387.008748
Free energy at 298.15 K (Hartree): -387.050601
Heat capacity at 298.15 K (cal/mol K): 32.209
Atomization energy at 0 K (kcal/mol): -1992.871947614
Atomization energy at 298.15 K (kcal/mol): -2006.4004141451
Atomization enthalpy at 298.15 K (kcal/mol): -2018.255314173
Atomization free energy at 298.15 K (kcal/mol): -1850.780692181