Molecule SMILES: CNC(C#N)C1COC1
Rotational constants A, B, C (GHz): 2.49005, 1.15076, 0.84897
Dipole moment mu (Debye): 2.7759
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1364.7452
Zero-point vibrational energy (Hartree): 0.159261
Internal energy at 0 K (Hartree): -419.181062
Internal energy at 298.15 K (Hartree): -419.171493
Enthalpy at 298.15 K (Hartree): -419.170549
Free energy at 298.15 K (Hartree): -419.216587
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1798.063661091
Atomization energy at 298.15 K (kcal/mol): -1808.94529466
Atomization enthalpy at 298.15 K (kcal/mol): -1819.614202678
Atomization free energy at 298.15 K (kcal/mol): -1670.484806301