Molecule SMILES: OCC1CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.20838, 1.08961, 0.82983
Dipole moment mu (Debye): 2.7223
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1400.7785
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -460.145739
Internal energy at 298.15 K (Hartree): -460.13565
Enthalpy at 298.15 K (Hartree): -460.134706
Free energy at 298.15 K (Hartree): -460.181258
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1800.0974177601
Atomization energy at 298.15 K (kcal/mol): -1810.6527466491
Atomization enthalpy at 298.15 K (kcal/mol): -1821.321654667
Atomization free energy at 298.15 K (kcal/mol): -1672.61896441