Molecule SMILES: CCC(C=O)C(C)C#C
Rotational constants A, B, C (GHz): 2.1528, 1.20119, 0.82254
Dipole moment mu (Debye): 2.8132
Isotropic polarizability alpha (Bohr^3): 85.36
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1436.8231
Zero-point vibrational energy (Hartree): 0.178218
Internal energy at 0 K (Hartree): -387.072376
Internal energy at 298.15 K (Hartree): -387.061337
Enthalpy at 298.15 K (Hartree): -387.060392
Free energy at 298.15 K (Hartree): -387.109207
Heat capacity at 298.15 K (cal/mol K): 39.109
Atomization energy at 0 K (kcal/mol): -2027.0705606051
Atomization energy at 298.15 K (kcal/mol): -2038.80811645
Atomization enthalpy at 298.15 K (kcal/mol): -2050.662388969
Atomization free energy at 298.15 K (kcal/mol): -1887.5564846351