Molecule SMILES: CC1(COC11CC1)C=O
Rotational constants A, B, C (GHz): 2.37301, 1.42106, 1.28064
Dipole moment mu (Debye): 1.397
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1103.1621
Zero-point vibrational energy (Hartree): 0.156659
Internal energy at 0 K (Hartree): -423.001306
Internal energy at 298.15 K (Hartree): -422.992204
Enthalpy at 298.15 K (Hartree): -422.99126
Free energy at 298.15 K (Hartree): -423.035478
Heat capacity at 298.15 K (cal/mol K): 33.626
Atomization energy at 0 K (kcal/mol): -1846.1402631261
Atomization energy at 298.15 K (kcal/mol): -1857.3155709071
Atomization enthalpy at 298.15 K (kcal/mol): -1867.984478925
Atomization free energy at 298.15 K (kcal/mol): -1718.072578825