Molecule SMILES: CCC(CC=O)C#C
Rotational constants A, B, C (GHz): 2.93435, 1.22443, 0.91483
Dipole moment mu (Debye): 2.2153
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1253.0467
Zero-point vibrational energy (Hartree): 0.150144
Internal energy at 0 K (Hartree): -347.785233
Internal energy at 298.15 K (Hartree): -347.77567
Enthalpy at 298.15 K (Hartree): -347.774725
Free energy at 298.15 K (Hartree): -347.820166
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1751.0764146801
Atomization energy at 298.15 K (kcal/mol): -1761.0738880681
Atomization enthalpy at 298.15 K (kcal/mol): -1771.149800081
Atomization free energy at 298.15 K (kcal/mol): -1632.869406805