Molecule SMILES: CC(=O)CCC#C
Rotational constants A, B, C (GHz): 8.14069, 1.1784, 1.04914
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1073.3104
Zero-point vibrational energy (Hartree): 0.121438
Internal energy at 0 K (Hartree): -308.51129
Internal energy at 298.15 K (Hartree): -308.502787
Enthalpy at 298.15 K (Hartree): -308.501843
Free energy at 298.15 K (Hartree): -308.545532
Heat capacity at 298.15 K (cal/mol K): 28.854
Atomization energy at 0 K (kcal/mol): -1483.365387555
Atomization energy at 298.15 K (kcal/mol): -1491.361734742
Atomization enthalpy at 298.15 K (kcal/mol): -1499.659913758
Atomization free energy at 298.15 K (kcal/mol): -1387.222851138