Molecule SMILES: CC12CC1OCC2C=O
Rotational constants A, B, C (GHz): 2.26065, 1.63929, 1.23303
Dipole moment mu (Debye): 2.7315
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1080.3523
Zero-point vibrational energy (Hartree): 0.158681
Internal energy at 0 K (Hartree): -423.024392
Internal energy at 298.15 K (Hartree): -423.015836
Enthalpy at 298.15 K (Hartree): -423.014892
Free energy at 298.15 K (Hartree): -423.057836
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1860.6269359
Atomization energy at 298.15 K (kcal/mol): -1872.144863595
Atomization enthalpy at 298.15 K (kcal/mol): -1882.813771613
Atomization free energy at 298.15 K (kcal/mol): -1732.102425047