Molecule SMILES: OC(CCC1CO1)C=O
Rotational constants A, B, C (GHz): 4.66643, 0.63543, 0.61819
Dipole moment mu (Debye): 3.0607
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1797.2008
Zero-point vibrational energy (Hartree): 0.15663
Internal energy at 0 K (Hartree): -460.145914
Internal energy at 298.15 K (Hartree): -460.136263
Enthalpy at 298.15 K (Hartree): -460.135319
Free energy at 298.15 K (Hartree): -460.181794
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1800.2072318351
Atomization energy at 298.15 K (kcal/mol): -1811.037409666
Atomization enthalpy at 298.15 K (kcal/mol): -1821.706317684
Atomization free energy at 298.15 K (kcal/mol): -1672.9553092341