Molecule SMILES: CC12CC1CC2OC=O
Rotational constants A, B, C (GHz): 3.10171, 1.0376, 0.91218
Dipole moment mu (Debye): 4.2442
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1332.531
Zero-point vibrational energy (Hartree): 0.157921
Internal energy at 0 K (Hartree): -423.026548
Internal energy at 298.15 K (Hartree): -423.017623
Enthalpy at 298.15 K (Hartree): -423.016679
Free energy at 298.15 K (Hartree): -423.061145
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1861.9798453041
Atomization energy at 298.15 K (kcal/mol): -1873.2662221781
Atomization enthalpy at 298.15 K (kcal/mol): -1883.9351301961
Atomization free energy at 298.15 K (kcal/mol): -1734.1788523281