Molecule SMILES: CCC1N=CN(C)C1=N
Rotational constants A, B, C (GHz): 3.22193, 1.18455, 0.92387
Dipole moment mu (Debye): 3.5305
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1318.6603
Zero-point vibrational energy (Hartree): 0.171582
Internal energy at 0 K (Hartree): -399.36115
Internal energy at 298.15 K (Hartree): -399.351716
Enthalpy at 298.15 K (Hartree): -399.350771
Free energy at 298.15 K (Hartree): -399.395768
Heat capacity at 298.15 K (cal/mol K): 33.963
Atomization energy at 0 K (kcal/mol): -1898.799563388
Atomization energy at 298.15 K (kcal/mol): -1910.6544634161
Atomization enthalpy at 298.15 K (kcal/mol): -1921.91573993
Atomization free energy at 298.15 K (kcal/mol): -1763.913993802