Molecule SMILES: CC12NC1C1NC21C
Rotational constants A, B, C (GHz): 3.02385, 2.38817, 1.63254
Dipole moment mu (Debye): 3.0506
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 847.7624
Zero-point vibrational energy (Hartree): 0.153027
Internal energy at 0 K (Hartree): -343.882774
Internal energy at 298.15 K (Hartree): -343.875146
Enthalpy at 298.15 K (Hartree): -343.874202
Free energy at 298.15 K (Hartree): -343.913997
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1651.40916021
Atomization energy at 298.15 K (kcal/mol): -1662.620236004
Atomization enthalpy at 298.15 K (kcal/mol): -1672.696775526
Atomization free energy at 298.15 K (kcal/mol): -1530.513903779