Molecule SMILES: CC1CCC11OC1CO
Rotational constants A, B, C (GHz): 3.05183, 1.03177, 0.93046
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1362.3372
Zero-point vibrational energy (Hartree): 0.18108
Internal energy at 0 K (Hartree): -424.196541
Internal energy at 298.15 K (Hartree): -424.186968
Enthalpy at 298.15 K (Hartree): -424.186024
Free energy at 298.15 K (Hartree): -424.231508
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1968.3093628271
Atomization energy at 298.15 K (kcal/mol): -1980.966219357
Atomization enthalpy at 298.15 K (kcal/mol): -1992.821119385
Atomization free energy at 298.15 K (kcal/mol): -1827.3695864091