Molecule SMILES: OC(C#C)C1CC1C=O
Rotational constants A, B, C (GHz): 3.82274, 0.89166, 0.81684
Dipole moment mu (Debye): 4.4145
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1395.1971
Zero-point vibrational energy (Hartree): 0.132969
Internal energy at 0 K (Hartree): -421.777091
Internal energy at 298.15 K (Hartree): -421.767641
Enthalpy at 298.15 K (Hartree): -421.766697
Free energy at 298.15 K (Hartree): -421.811882
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1705.7859526051
Atomization energy at 298.15 K (kcal/mol): -1714.9657817661
Atomization enthalpy at 298.15 K (kcal/mol): -1724.448697774
Atomization free energy at 298.15 K (kcal/mol): -1591.4776581471