Molecule SMILES: CCC#CCOC(=O)N
Rotational constants A, B, C (GHz): 5.31335, 0.52254, 0.49731
Dipole moment mu (Debye): 2.737
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 2208.9286
Zero-point vibrational energy (Hartree): 0.145643
Internal energy at 0 K (Hartree): -439.105787
Internal energy at 298.15 K (Hartree): -439.095184
Enthalpy at 298.15 K (Hartree): -439.09424
Free energy at 298.15 K (Hartree): -439.144115
Heat capacity at 298.15 K (cal/mol K): 36.024
Atomization energy at 0 K (kcal/mol): -1763.0988596111
Atomization energy at 298.15 K (kcal/mol): -1772.4430961301
Atomization enthalpy at 298.15 K (kcal/mol): -1782.5190081431
Atomization free energy at 298.15 K (kcal/mol): -1644.016476681