Molecule SMILES: CC1=C(COCC1)C=O
Rotational constants A, B, C (GHz): 2.24823, 1.49397, 0.93293
Dipole moment mu (Debye): 4.1218
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1245.5373
Zero-point vibrational energy (Hartree): 0.159077
Internal energy at 0 K (Hartree): -423.052685
Internal energy at 298.15 K (Hartree): -423.04389
Enthalpy at 298.15 K (Hartree): -423.042946
Free energy at 298.15 K (Hartree): -423.086236
Heat capacity at 298.15 K (cal/mol K): 32.471
Atomization energy at 0 K (kcal/mol): -1878.3810480371
Atomization energy at 298.15 K (kcal/mol): -1889.749001081
Atomization enthalpy at 298.15 K (kcal/mol): -1900.417909099
Atomization free energy at 298.15 K (kcal/mol): -1749.923680647