Molecule SMILES: CC1CN1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.64827, 1.19759, 1.08774
Dipole moment mu (Debye): 3.3113
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1161.6737
Zero-point vibrational energy (Hartree): 0.149614
Internal energy at 0 K (Hartree): -398.121253
Internal energy at 298.15 K (Hartree): -398.113173
Enthalpy at 298.15 K (Hartree): -398.112228
Free energy at 298.15 K (Hartree): -398.154309
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1748.6046567291
Atomization energy at 298.15 K (kcal/mol): -1759.5320984551
Atomization enthalpy at 298.15 K (kcal/mol): -1769.607382959
Atomization free energy at 298.15 K (kcal/mol): -1626.109879857