Molecule SMILES: CNC(=O)C#CCCO
Rotational constants A, B, C (GHz): 6.67039, 0.49082, 0.46114
Dipole moment mu (Debye): 2.4081
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 2314.4478
Zero-point vibrational energy (Hartree): 0.145328
Internal energy at 0 K (Hartree): -439.081995
Internal energy at 298.15 K (Hartree): -439.070941
Enthalpy at 298.15 K (Hartree): -439.069997
Free energy at 298.15 K (Hartree): -439.121009
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1748.1691654831
Atomization energy at 298.15 K (kcal/mol): -1757.230395443
Atomization enthalpy at 298.15 K (kcal/mol): -1767.306307456
Atomization free energy at 298.15 K (kcal/mol): -1629.517253727