Molecule SMILES: CC#CCCOCC#N
Rotational constants A, B, C (GHz): 11.66832, 0.43243, 0.42136
Dipole moment mu (Debye): 4.8262
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 2479.4854
Zero-point vibrational energy (Hartree): 0.144605
Internal energy at 0 K (Hartree): -401.924747
Internal energy at 298.15 K (Hartree): -401.913875
Enthalpy at 298.15 K (Hartree): -401.912931
Free energy at 298.15 K (Hartree): -401.965484
Heat capacity at 298.15 K (cal/mol K): 35.258
Atomization energy at 0 K (kcal/mol): -1786.1704830141
Atomization energy at 298.15 K (kcal/mol): -1795.3465471211
Atomization enthalpy at 298.15 K (kcal/mol): -1805.422459134
Atomization free energy at 298.15 K (kcal/mol): -1668.8557929371