Molecule SMILES: CC1(CC2COC12)C=O
Rotational constants A, B, C (GHz): 3.01887, 1.3587, 1.1816
Dipole moment mu (Debye): 1.4768
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1102.6188
Zero-point vibrational energy (Hartree): 0.158337
Internal energy at 0 K (Hartree): -423.002794
Internal energy at 298.15 K (Hartree): -422.99436
Enthalpy at 298.15 K (Hartree): -422.993416
Free energy at 298.15 K (Hartree): -423.036063
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1847.0739965181
Atomization energy at 298.15 K (kcal/mol): -1858.668480311
Atomization enthalpy at 298.15 K (kcal/mol): -1869.3373883291
Atomization free energy at 298.15 K (kcal/mol): -1718.4396715901