Molecule SMILES: O=CC1(CC1C#C)C=O
Rotational constants A, B, C (GHz): 2.67252, 1.24116, 1.05707
Dipole moment mu (Debye): 2.8949
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1153.026
Zero-point vibrational energy (Hartree): 0.108788
Internal energy at 0 K (Hartree): -420.596689
Internal energy at 298.15 K (Hartree): -420.587688
Enthalpy at 298.15 K (Hartree): -420.586744
Free energy at 298.15 K (Hartree): -420.630656
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1592.9246939011
Atomization energy at 298.15 K (kcal/mol): -1600.6091691151
Atomization enthalpy at 298.15 K (kcal/mol): -1608.906093113
Atomization free energy at 298.15 K (kcal/mol): -1491.470293799