Molecule SMILES: CNC(=O)OCCC#C
Rotational constants A, B, C (GHz): 7.37623, 0.58457, 0.54719
Dipole moment mu (Debye): 2.6731
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1967.9388
Zero-point vibrational energy (Hartree): 0.144908
Internal energy at 0 K (Hartree): -439.095186
Internal energy at 298.15 K (Hartree): -439.084451
Enthalpy at 298.15 K (Hartree): -439.083507
Free energy at 298.15 K (Hartree): -439.133385
Heat capacity at 298.15 K (cal/mol K): 35.922
Atomization energy at 0 K (kcal/mol): -1756.446636702
Atomization energy at 298.15 K (kcal/mol): -1765.708042033
Atomization enthalpy at 298.15 K (kcal/mol): -1775.783954046
Atomization free energy at 298.15 K (kcal/mol): -1637.283305111