Molecule SMILES: O=CCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.85473, 1.64402, 1.18789
Dipole moment mu (Debye): 3.6035
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 980.1248
Zero-point vibrational energy (Hartree): 0.103499
Internal energy at 0 K (Hartree): -419.666606
Internal energy at 298.15 K (Hartree): -419.65843
Enthalpy at 298.15 K (Hartree): -419.657485
Free energy at 298.15 K (Hartree): -419.700369
Heat capacity at 298.15 K (cal/mol K): 27.766
Atomization energy at 0 K (kcal/mol): -1403.9704388391
Atomization energy at 298.15 K (kcal/mol): -1411.2828012161
Atomization enthalpy at 298.15 K (kcal/mol): -1418.986729209
Atomization free energy at 298.15 K (kcal/mol): -1311.2591216341