Molecule SMILES: CN1C(=N)OC=C1C#C
Rotational constants A, B, C (GHz): 3.41942, 1.35334, 0.97552
Dipole moment mu (Debye): 2.8185
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1726
Electronic spatial extent r2 (Bohr^2): 1140.1704
Zero-point vibrational energy (Hartree): 0.111619
Internal energy at 0 K (Hartree): -416.798635
Internal energy at 298.15 K (Hartree): -416.789922
Enthalpy at 298.15 K (Hartree): -416.788978
Free energy at 298.15 K (Hartree): -416.832841
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1558.772516576
Atomization energy at 298.15 K (kcal/mol): -1566.637086873
Atomization enthalpy at 298.15 K (kcal/mol): -1574.934010871
Atomization free energy at 298.15 K (kcal/mol): -1457.107900959