Molecule SMILES: CCC1N=C(C)NC1=N
Rotational constants A, B, C (GHz): 2.24404, 1.38076, 0.90225
Dipole moment mu (Debye): 3.7271
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1336.3056
Zero-point vibrational energy (Hartree): 0.171102
Internal energy at 0 K (Hartree): -399.375142
Internal energy at 298.15 K (Hartree): -399.365613
Enthalpy at 298.15 K (Hartree): -399.364668
Free energy at 298.15 K (Hartree): -399.409628
Heat capacity at 298.15 K (cal/mol K): 34.986
Atomization energy at 0 K (kcal/mol): -1907.579669316
Atomization energy at 298.15 K (kcal/mol): -1919.3749559891
Atomization enthalpy at 298.15 K (kcal/mol): -1930.636232503
Atomization free energy at 298.15 K (kcal/mol): -1772.611268542