Molecule SMILES: OC(CCC=O)CC#C
Rotational constants A, B, C (GHz): 6.28066, 0.5561, 0.53321
Dipole moment mu (Debye): 2.848
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1990.0692
Zero-point vibrational energy (Hartree): 0.154762
Internal energy at 0 K (Hartree): -422.999322
Internal energy at 298.15 K (Hartree): -422.988648
Enthalpy at 298.15 K (Hartree): -422.987704
Free energy at 298.15 K (Hartree): -423.036356
Heat capacity at 298.15 K (cal/mol K): 37.156
Atomization energy at 0 K (kcal/mol): -1844.8952852701
Atomization energy at 298.15 K (kcal/mol): -1855.084148903
Atomization enthalpy at 298.15 K (kcal/mol): -1865.753056921
Atomization free energy at 298.15 K (kcal/mol): -1718.623531727