Molecule SMILES: CC1C(CO)OC1=O
Rotational constants A, B, C (GHz): 3.30895, 1.55981, 1.18176
Dipole moment mu (Debye): 3.0118
Isotropic polarizability alpha (Bohr^3): 60.68
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1006.2062
Zero-point vibrational energy (Hartree): 0.129834
Internal energy at 0 K (Hartree): -420.902044
Internal energy at 298.15 K (Hartree): -420.893898
Enthalpy at 298.15 K (Hartree): -420.892954
Free energy at 298.15 K (Hartree): -420.934955
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1551.3672828671
Atomization energy at 298.15 K (kcal/mol): -1560.475576002
Atomization enthalpy at 298.15 K (kcal/mol): -1569.366123514
Atomization free energy at 298.15 K (kcal/mol): -1444.750366222