Molecule SMILES: OCC#CC1CC(=O)O1
Rotational constants A, B, C (GHz): 4.44544, 0.65056, 0.62765
Dipole moment mu (Debye): 2.9405
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1740.2976
Zero-point vibrational energy (Hartree): 0.111151
Internal energy at 0 K (Hartree): -457.746969
Internal energy at 298.15 K (Hartree): -457.738037
Enthalpy at 298.15 K (Hartree): -457.737093
Free energy at 298.15 K (Hartree): -457.782674
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1550.5508936581
Atomization energy at 298.15 K (kcal/mol): -1558.2780394841
Atomization enthalpy at 298.15 K (kcal/mol): -1566.5749634821
Atomization free energy at 298.15 K (kcal/mol): -1449.931080526