Molecule SMILES: CC#CCC(=O)OC=N
Rotational constants A, B, C (GHz): 8.16661, 0.58082, 0.54589
Dipole moment mu (Debye): 1.3659
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1964.1914
Zero-point vibrational energy (Hartree): 0.120932
Internal energy at 0 K (Hartree): -437.893923
Internal energy at 298.15 K (Hartree): -437.883638
Enthalpy at 298.15 K (Hartree): -437.882694
Free energy at 298.15 K (Hartree): -437.932034
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1630.494912749
Atomization energy at 298.15 K (kcal/mol): -1638.2615916421
Atomization enthalpy at 298.15 K (kcal/mol): -1647.1515116451
Atomization free energy at 298.15 K (kcal/mol): -1524.647322138