Molecule SMILES: CCC(CO)C#C
Rotational constants A, B, C (GHz): 2.97259, 2.07067, 1.29638
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 933.0347
Zero-point vibrational energy (Hartree): 0.145877
Internal energy at 0 K (Hartree): -309.684774
Internal energy at 298.15 K (Hartree): -309.675988
Enthalpy at 298.15 K (Hartree): -309.675044
Free energy at 298.15 K (Hartree): -309.717777
Heat capacity at 298.15 K (cal/mol K): 31.119
Atomization energy at 0 K (kcal/mol): -1591.885538997
Atomization energy at 298.15 K (kcal/mol): -1601.4814066251
Atomization enthalpy at 298.15 K (kcal/mol): -1610.965577651
Atomization free energy at 298.15 K (kcal/mol): -1481.5945571571