Molecule SMILES: CC1CCC11OC1C=O
Rotational constants A, B, C (GHz): 2.78533, 1.09644, 1.02359
Dipole moment mu (Debye): 2.9246
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1270.7034
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -423.00863
Internal energy at 298.15 K (Hartree): -422.999557
Enthalpy at 298.15 K (Hartree): -422.998613
Free energy at 298.15 K (Hartree): -423.04304
Heat capacity at 298.15 K (cal/mol K): 33.203
Atomization energy at 0 K (kcal/mol): -1850.7361390421
Atomization energy at 298.15 K (kcal/mol): -1861.929644584
Atomization enthalpy at 298.15 K (kcal/mol): -1872.598552602
Atomization free energy at 298.15 K (kcal/mol): -1722.8178018831