Molecule SMILES: CCC(C=O)C#C
Rotational constants A, B, C (GHz): 3.36729, 2.05205, 1.35559
Dipole moment mu (Debye): 2.3015
Isotropic polarizability alpha (Bohr^3): 63.86
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 878.6883
Zero-point vibrational energy (Hartree): 0.121871
Internal energy at 0 K (Hartree): -308.496245
Internal energy at 298.15 K (Hartree): -308.487945
Enthalpy at 298.15 K (Hartree): -308.487001
Free energy at 298.15 K (Hartree): -308.529245
Heat capacity at 298.15 K (cal/mol K): 28.658
Atomization energy at 0 K (kcal/mol): -1473.92451465
Atomization energy at 298.15 K (kcal/mol): -1482.0482461641
Atomization enthalpy at 298.15 K (kcal/mol): -1490.34642518
Atomization free energy at 298.15 K (kcal/mol): -1377.002612055