Molecule SMILES: CC1CNC2=NNC=C12
Rotational constants A, B, C (GHz): 3.05139, 1.57958, 1.08851
Dipole moment mu (Debye): 2.1206
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1096.3312
Zero-point vibrational energy (Hartree): 0.151534
Internal energy at 0 K (Hartree): -398.148426
Internal energy at 298.15 K (Hartree): -398.140767
Enthalpy at 298.15 K (Hartree): -398.139823
Free energy at 298.15 K (Hartree): -398.180365
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1765.655958786
Atomization energy at 298.15 K (kcal/mol): -1776.847581801
Atomization enthalpy at 298.15 K (kcal/mol): -1786.923493814
Atomization free energy at 298.15 K (kcal/mol): -1642.460254361