Molecule SMILES: CCC1OC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.31838, 1.46309, 1.07338
Dipole moment mu (Debye): 2.9747
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1187.0782
Zero-point vibrational energy (Hartree): 0.157587
Internal energy at 0 K (Hartree): -423.039909
Internal energy at 298.15 K (Hartree): -423.030894
Enthalpy at 298.15 K (Hartree): -423.029949
Free energy at 298.15 K (Hartree): -423.074367
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1870.3639930531
Atomization energy at 298.15 K (kcal/mol): -1881.593894117
Atomization enthalpy at 298.15 K (kcal/mol): -1892.262174626
Atomization free energy at 298.15 K (kcal/mol): -1742.475776326