Molecule SMILES: CC(N)(COC=N)C#N
Rotational constants A, B, C (GHz): 3.59466, 0.8195, 0.77815
Dipole moment mu (Debye): 3.0735
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1495.6545
Zero-point vibrational energy (Hartree): 0.145824
Internal energy at 0 K (Hartree): -435.266292
Internal energy at 298.15 K (Hartree): -435.255909
Enthalpy at 298.15 K (Hartree): -435.254965
Free energy at 298.15 K (Hartree): -435.303221
Heat capacity at 298.15 K (cal/mol K): 35.959
Atomization energy at 0 K (kcal/mol): -1702.9420818171
Atomization energy at 298.15 K (kcal/mol): -1712.423742807
Atomization enthalpy at 298.15 K (kcal/mol): -1722.4996548201
Atomization free energy at 298.15 K (kcal/mol): -1582.62162363