Molecule SMILES: CC(=O)C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.22427, 1.32133, 1.17313
Dipole moment mu (Debye): 1.788
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1108.6483
Zero-point vibrational energy (Hartree): 0.159202
Internal energy at 0 K (Hartree): -423.022665
Internal energy at 298.15 K (Hartree): -423.01445
Enthalpy at 298.15 K (Hartree): -423.013506
Free energy at 298.15 K (Hartree): -423.056063
Heat capacity at 298.15 K (cal/mol K): 31.288
Atomization energy at 0 K (kcal/mol): -1859.5432278571
Atomization energy at 298.15 K (kcal/mol): -1871.275136121
Atomization enthalpy at 298.15 K (kcal/mol): -1881.944044139
Atomization free energy at 298.15 K (kcal/mol): -1730.9898515901