Molecule SMILES: CC1=NNN=C(C)C1=N
Rotational constants A, B, C (GHz): 2.49817, 1.74838, 1.0417
Dipole moment mu (Debye): 1.9533
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1122.7463
Zero-point vibrational energy (Hartree): 0.137
Internal energy at 0 K (Hartree): -414.189033
Internal energy at 298.15 K (Hartree): -414.180623
Enthalpy at 298.15 K (Hartree): -414.179679
Free energy at 298.15 K (Hartree): -414.221857
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1642.533045405
Atomization energy at 298.15 K (kcal/mol): -1652.364228908
Atomization enthalpy at 298.15 K (kcal/mol): -1661.847144916
Atomization free energy at 298.15 K (kcal/mol): -1526.270060412