Molecule SMILES: CCOC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.03708, 1.14928, 0.92862
Dipole moment mu (Debye): 2.7053
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1314.8303
Zero-point vibrational energy (Hartree): 0.157362
Internal energy at 0 K (Hartree): -423.009589
Internal energy at 298.15 K (Hartree): -423.000533
Enthalpy at 298.15 K (Hartree): -422.999589
Free energy at 298.15 K (Hartree): -423.044169
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1851.3379201731
Atomization energy at 298.15 K (kcal/mol): -1862.5420933681
Atomization enthalpy at 298.15 K (kcal/mol): -1873.211001386
Atomization free energy at 298.15 K (kcal/mol): -1723.5262595441