Molecule SMILES: CC1N=CN(C)C1C#N
Rotational constants A, B, C (GHz): 2.10206, 1.83513, 1.11202
Dipole moment mu (Debye): 3.3042
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1113.4487
Zero-point vibrational energy (Hartree): 0.148121
Internal energy at 0 K (Hartree): -398.152981
Internal energy at 298.15 K (Hartree): -398.143952
Enthalpy at 298.15 K (Hartree): -398.143008
Free energy at 298.15 K (Hartree): -398.186969
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1768.514262281
Atomization energy at 298.15 K (kcal/mol): -1778.8461979661
Atomization enthalpy at 298.15 K (kcal/mol): -1788.922109979
Atomization free energy at 298.15 K (kcal/mol): -1646.604323797