Molecule SMILES: CNc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.68162, 1.97832, 1.59262
Dipole moment mu (Debye): 3.5604
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 751.9625
Zero-point vibrational energy (Hartree): 0.1161
Internal energy at 0 K (Hartree): -320.767103
Internal energy at 298.15 K (Hartree): -320.760501
Enthalpy at 298.15 K (Hartree): -320.759557
Free energy at 298.15 K (Hartree): -320.797594
Heat capacity at 298.15 K (cal/mol K): 23.989
Atomization energy at 0 K (kcal/mol): -1334.411066189
Atomization energy at 298.15 K (kcal/mol): -1342.710500223
Atomization enthalpy at 298.15 K (kcal/mol): -1350.415683234
Atomization free energy at 298.15 K (kcal/mol): -1241.931927314