Molecule SMILES: C1COCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.02759, 2.21807, 1.34392
Dipole moment mu (Debye): 3.7008
Isotropic polarizability alpha (Bohr^3): 58.2
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1517
Electronic spatial extent r2 (Bohr^2): 858.8177
Zero-point vibrational energy (Hartree): 0.106938
Internal energy at 0 K (Hartree): -419.696699
Internal energy at 298.15 K (Hartree): -419.689646
Enthalpy at 298.15 K (Hartree): -419.688702
Free energy at 298.15 K (Hartree): -419.72865
Heat capacity at 298.15 K (cal/mol K): 25.557
Atomization energy at 0 K (kcal/mol): -1422.8540671761
Atomization energy at 298.15 K (kcal/mol): -1430.87112216
Atomization enthalpy at 298.15 K (kcal/mol): -1438.575677662
Atomization free energy at 298.15 K (kcal/mol): -1329.0057036631