Molecule SMILES: CNC(COC)C#N
Rotational constants A, B, C (GHz): 2.32682, 1.69242, 1.12627
Dipole moment mu (Debye): 3.7363
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1105.3877
Zero-point vibrational energy (Hartree): 0.152634
Internal energy at 0 K (Hartree): -381.103461
Internal energy at 298.15 K (Hartree): -381.093826
Enthalpy at 298.15 K (Hartree): -381.092882
Free energy at 298.15 K (Hartree): -381.138595
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1653.21638613
Atomization energy at 298.15 K (kcal/mol): -1663.167423852
Atomization enthalpy at 298.15 K (kcal/mol): -1673.243963374
Atomization free energy at 298.15 K (kcal/mol): -1534.519293726