Molecule SMILES: CNC(C#C)C(=N)OC
Rotational constants A, B, C (GHz): 2.58211, 1.06561, 0.86791
Dipole moment mu (Debye): 2.1791
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1416.6868
Zero-point vibrational energy (Hartree): 0.156825
Internal energy at 0 K (Hartree): -419.155455
Internal energy at 298.15 K (Hartree): -419.144975
Enthalpy at 298.15 K (Hartree): -419.144031
Free energy at 298.15 K (Hartree): -419.191437
Heat capacity at 298.15 K (cal/mol K): 37.071
Atomization energy at 0 K (kcal/mol): -1781.9950381281
Atomization energy at 298.15 K (kcal/mol): -1792.305010998
Atomization enthalpy at 298.15 K (kcal/mol): -1802.973919016
Atomization free energy at 298.15 K (kcal/mol): -1654.7029549511