Molecule SMILES: CCC1OC(CO)C=C1
Rotational constants A, B, C (GHz): 2.28602, 1.25967, 0.9039
Dipole moment mu (Debye): 2.6338
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1352.2917
Zero-point vibrational energy (Hartree): 0.181971
Internal energy at 0 K (Hartree): -424.232981
Internal energy at 298.15 K (Hartree): -424.223551
Enthalpy at 298.15 K (Hartree): -424.222607
Free energy at 298.15 K (Hartree): -424.267804
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1991.1757907871
Atomization energy at 298.15 K (kcal/mol): -2003.922381104
Atomization enthalpy at 298.15 K (kcal/mol): -2015.777281132
Atomization free energy at 298.15 K (kcal/mol): -1850.145653073