Molecule SMILES: CC1CC1C1OCC1=O
Rotational constants A, B, C (GHz): 2.75557, 1.29838, 1.05929
Dipole moment mu (Debye): 0.8403
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1194.727
Zero-point vibrational energy (Hartree): 0.157869
Internal energy at 0 K (Hartree): -423.006836
Internal energy at 298.15 K (Hartree): -422.998044
Enthalpy at 298.15 K (Hartree): -422.9971
Free energy at 298.15 K (Hartree): -423.040731
Heat capacity at 298.15 K (cal/mol K): 32.606
Atomization energy at 0 K (kcal/mol): -1849.6103878961
Atomization energy at 298.15 K (kcal/mol): -1860.9802234671
Atomization enthalpy at 298.15 K (kcal/mol): -1871.649131485
Atomization free energy at 298.15 K (kcal/mol): -1721.3688836021