Molecule SMILES: OC1C2CCC2C11CO1
Rotational constants A, B, C (GHz): 2.36114, 1.72194, 1.26542
Dipole moment mu (Debye): 2.7096
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1047.9232
Zero-point vibrational energy (Hartree): 0.159164
Internal energy at 0 K (Hartree): -422.970339
Internal energy at 298.15 K (Hartree): -422.962287
Enthalpy at 298.15 K (Hartree): -422.961343
Free energy at 298.15 K (Hartree): -423.002972
Heat capacity at 298.15 K (cal/mol K): 31.442
Atomization energy at 0 K (kcal/mol): -1826.7081919231
Atomization energy at 298.15 K (kcal/mol): -1838.5423841541
Atomization enthalpy at 298.15 K (kcal/mol): -1849.211292172
Atomization free energy at 298.15 K (kcal/mol): -1697.6747712711