Molecule SMILES: CC1C(OC1C=O)C=O
Rotational constants A, B, C (GHz): 3.2431, 1.0942, 0.91721
Dipole moment mu (Debye): 2.1321
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1257.2055
Zero-point vibrational energy (Hartree): 0.132221
Internal energy at 0 K (Hartree): -458.953729
Internal energy at 298.15 K (Hartree): -458.94435
Enthalpy at 298.15 K (Hartree): -458.943406
Free energy at 298.15 K (Hartree): -458.98961
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1679.9520345841
Atomization energy at 298.15 K (kcal/mol): -1689.1757893751
Atomization enthalpy at 298.15 K (kcal/mol): -1698.658705383
Atomization free energy at 298.15 K (kcal/mol): -1566.0717012641