Molecule SMILES: CC1C2OC1(CO)C2=O
Rotational constants A, B, C (GHz): 2.01757, 1.72011, 1.16473
Dipole moment mu (Debye): 1.9699
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1096.8263
Zero-point vibrational energy (Hartree): 0.133606
Internal energy at 0 K (Hartree): -458.899998
Internal energy at 298.15 K (Hartree): -458.891149
Enthalpy at 298.15 K (Hartree): -458.890205
Free energy at 298.15 K (Hartree): -458.933942
Heat capacity at 298.15 K (cal/mol K): 32.316
Atomization energy at 0 K (kcal/mol): -1646.2353485051
Atomization energy at 298.15 K (kcal/mol): -1655.791683066
Atomization enthalpy at 298.15 K (kcal/mol): -1665.274599074
Atomization free energy at 298.15 K (kcal/mol): -1531.1395302521