Molecule SMILES: COC1C2CC2C11CO1
Rotational constants A, B, C (GHz): 2.42489, 1.54273, 1.12383
Dipole moment mu (Debye): 2.0138
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1139.5021
Zero-point vibrational energy (Hartree): 0.158103
Internal energy at 0 K (Hartree): -422.958268
Internal energy at 298.15 K (Hartree): -422.949809
Enthalpy at 298.15 K (Hartree): -422.948865
Free energy at 298.15 K (Hartree): -422.991534
Heat capacity at 298.15 K (cal/mol K): 31.9
Atomization energy at 0 K (kcal/mol): -1819.133530784
Atomization energy at 298.15 K (kcal/mol): -1830.7123268521
Atomization enthalpy at 298.15 K (kcal/mol): -1841.38123487
Atomization free energy at 298.15 K (kcal/mol): -1690.4973233291