Molecule SMILES: CC1=C2C3CC3N2C=N1
Rotational constants A, B, C (GHz): 3.39253, 1.5766, 1.19619
Dipole moment mu (Debye): 3.6062
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1041.0259
Zero-point vibrational energy (Hartree): 0.137794
Internal energy at 0 K (Hartree): -380.844526
Internal energy at 298.15 K (Hartree): -380.837197
Enthalpy at 298.15 K (Hartree): -380.836253
Free energy at 298.15 K (Hartree): -380.876519
Heat capacity at 298.15 K (cal/mol K): 28.213
Atomization energy at 0 K (kcal/mol): -1723.902764944
Atomization energy at 298.15 K (kcal/mol): -1734.4135406941
Atomization enthalpy at 298.15 K (kcal/mol): -1743.896456702
Atomization free energy at 298.15 K (kcal/mol): -1607.7345338101