Molecule SMILES: C1CC1C12CCC1OC2
Rotational constants A, B, C (GHz): 3.07764, 1.31468, 1.1429
Dipole moment mu (Debye): 1.8747
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1166.2273
Zero-point vibrational energy (Hartree): 0.183501
Internal energy at 0 K (Hartree): -387.040116
Internal energy at 298.15 K (Hartree): -387.03199
Enthalpy at 298.15 K (Hartree): -387.031046
Free energy at 298.15 K (Hartree): -387.07315
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -2006.8271202651
Atomization energy at 298.15 K (kcal/mol): -2020.3926098271
Atomization enthalpy at 298.15 K (kcal/mol): -2032.247509855
Atomization free energy at 298.15 K (kcal/mol): -1864.9303926221