Molecule SMILES: CCC#CC(=O)C1CO1
Rotational constants A, B, C (GHz): 2.5354, 0.93693, 0.72335
Dipole moment mu (Debye): 3.2778
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1567.0429
Zero-point vibrational energy (Hartree): 0.13325
Internal energy at 0 K (Hartree): -421.79108
Internal energy at 298.15 K (Hartree): -421.781325
Enthalpy at 298.15 K (Hartree): -421.780381
Free energy at 298.15 K (Hartree): -421.827996
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1714.5641760061
Atomization energy at 298.15 K (kcal/mol): -1723.552614922
Atomization enthalpy at 298.15 K (kcal/mol): -1733.03553093
Atomization free energy at 298.15 K (kcal/mol): -1601.589338173