Molecule SMILES: CC1N=CN(C)C1=N
Rotational constants A, B, C (GHz): 3.30786, 2.04348, 1.37416
Dipole moment mu (Debye): 3.5084
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 917.7936
Zero-point vibrational energy (Hartree): 0.143173
Internal energy at 0 K (Hartree): -360.072281
Internal energy at 298.15 K (Hartree): -360.064198
Enthalpy at 298.15 K (Hartree): -360.063254
Free energy at 298.15 K (Hartree): -360.104842
Heat capacity at 298.15 K (cal/mol K): 29.065
Atomization energy at 0 K (kcal/mol): -1621.722336929
Atomization energy at 298.15 K (kcal/mol): -1631.758715875
Atomization enthalpy at 298.15 K (kcal/mol): -1641.242259392
Atomization free energy at 298.15 K (kcal/mol): -1508.044061507