Molecule SMILES: CCC(CC#C)C=O
Rotational constants A, B, C (GHz): 3.34271, 1.248, 0.9754
Dipole moment mu (Debye): 2.6576
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1207.7251
Zero-point vibrational energy (Hartree): 0.150112
Internal energy at 0 K (Hartree): -347.785125
Internal energy at 298.15 K (Hartree): -347.77548
Enthalpy at 298.15 K (Hartree): -347.774535
Free energy at 298.15 K (Hartree): -347.820256
Heat capacity at 298.15 K (cal/mol K): 33.566
Atomization energy at 0 K (kcal/mol): -1751.008643708
Atomization energy at 298.15 K (kcal/mol): -1760.9546613581
Atomization enthalpy at 298.15 K (kcal/mol): -1771.030573371
Atomization free energy at 298.15 K (kcal/mol): -1632.925882615