Molecule SMILES: CNC(=N)C(OC)C#N
Rotational constants A, B, C (GHz): 2.40716, 1.18212, 0.82652
Dipole moment mu (Debye): 4.7715
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1387.6968
Zero-point vibrational energy (Hartree): 0.146097
Internal energy at 0 K (Hartree): -435.265573
Internal energy at 298.15 K (Hartree): -435.255165
Enthalpy at 298.15 K (Hartree): -435.254221
Free energy at 298.15 K (Hartree): -435.301799
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -1702.490902846
Atomization energy at 298.15 K (kcal/mol): -1711.956876111
Atomization enthalpy at 298.15 K (kcal/mol): -1722.032788124
Atomization free energy at 298.15 K (kcal/mol): -1581.729305832