Molecule SMILES: C1C=C(CC1=O)CCO
Rotational constants A, B, C (GHz): 4.36113, 0.75387, 0.67498
Dipole moment mu (Debye): 2.4257
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1632.9079
Zero-point vibrational energy (Hartree): 0.158017
Internal energy at 0 K (Hartree): -423.056406
Internal energy at 298.15 K (Hartree): -423.047102
Enthalpy at 298.15 K (Hartree): -423.046158
Free energy at 298.15 K (Hartree): -423.091707
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1880.7160090261
Atomization energy at 298.15 K (kcal/mol): -1891.764559989
Atomization enthalpy at 298.15 K (kcal/mol): -1902.433468007
Atomization free energy at 298.15 K (kcal/mol): -1753.356782386