Molecule SMILES: CC1C(CO)OC1C=O
Rotational constants A, B, C (GHz): 2.05364, 1.42926, 1.15985
Dipole moment mu (Debye): 4.1859
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1165.0142
Zero-point vibrational energy (Hartree): 0.15737
Internal energy at 0 K (Hartree): -460.144482
Internal energy at 298.15 K (Hartree): -460.135026
Enthalpy at 298.15 K (Hartree): -460.134082
Free energy at 298.15 K (Hartree): -460.179278
Heat capacity at 298.15 K (cal/mol K): 33.932
Atomization energy at 0 K (kcal/mol): -1799.3086389471
Atomization energy at 298.15 K (kcal/mol): -1810.261181033
Atomization enthalpy at 298.15 K (kcal/mol): -1820.930089051
Atomization free energy at 298.15 K (kcal/mol): -1671.3764965901