Molecule SMILES: CCC(OC(N)=O)C#C
Rotational constants A, B, C (GHz): 1.86998, 1.28324, 0.89715
Dipole moment mu (Debye): 2.3152
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1356.8791
Zero-point vibrational energy (Hartree): 0.144761
Internal energy at 0 K (Hartree): -439.100163
Internal energy at 298.15 K (Hartree): -439.089818
Enthalpy at 298.15 K (Hartree): -439.088874
Free energy at 298.15 K (Hartree): -439.136771
Heat capacity at 298.15 K (cal/mol K): 36.753
Atomization energy at 0 K (kcal/mol): -1759.5697489951
Atomization energy at 298.15 K (kcal/mol): -1769.075882836
Atomization enthalpy at 298.15 K (kcal/mol): -1779.151794849
Atomization free energy at 298.15 K (kcal/mol): -1639.408050585