Molecule SMILES: COC(CCC=O)C#C
Rotational constants A, B, C (GHz): 3.0093, 0.74195, 0.61914
Dipole moment mu (Debye): 3.1997
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 1756.9371
Zero-point vibrational energy (Hartree): 0.154804
Internal energy at 0 K (Hartree): -422.98797
Internal energy at 298.15 K (Hartree): -422.977316
Enthalpy at 298.15 K (Hartree): -422.976372
Free energy at 298.15 K (Hartree): -423.025004
Heat capacity at 298.15 K (cal/mol K): 36.585
Atomization energy at 0 K (kcal/mol): -1837.7718031021
Atomization energy at 298.15 K (kcal/mol): -1847.9732169151
Atomization enthalpy at 298.15 K (kcal/mol): -1858.642124933
Atomization free energy at 298.15 K (kcal/mol): -1711.5000495591