Molecule SMILES: CC1C2COC(C=O)C12
Rotational constants A, B, C (GHz): 2.49987, 1.55794, 1.32313
Dipole moment mu (Debye): 3.7136
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1050.6011
Zero-point vibrational energy (Hartree): 0.159129
Internal energy at 0 K (Hartree): -423.022831
Internal energy at 298.15 K (Hartree): -423.014482
Enthalpy at 298.15 K (Hartree): -423.013538
Free energy at 298.15 K (Hartree): -423.055811
Heat capacity at 298.15 K (cal/mol K): 31.369
Atomization energy at 0 K (kcal/mol): -1859.6473943511
Atomization energy at 298.15 K (kcal/mol): -1871.295216409
Atomization enthalpy at 298.15 K (kcal/mol): -1881.964124427
Atomization free energy at 298.15 K (kcal/mol): -1730.831719322