Molecule SMILES: CC1CC11COC1CO
Rotational constants A, B, C (GHz): 2.87811, 1.0564, 0.95852
Dipole moment mu (Debye): 2.7883
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1343.4813
Zero-point vibrational energy (Hartree): 0.181535
Internal energy at 0 K (Hartree): -424.189013
Internal energy at 298.15 K (Hartree): -424.179549
Enthalpy at 298.15 K (Hartree): -424.178605
Free energy at 298.15 K (Hartree): -424.223579
Heat capacity at 298.15 K (cal/mol K): 35.096
Atomization energy at 0 K (kcal/mol): -1963.5854750751
Atomization energy at 298.15 K (kcal/mol): -1976.3107300861
Atomization enthalpy at 298.15 K (kcal/mol): -1988.165630114
Atomization free energy at 298.15 K (kcal/mol): -1822.394067548