Molecule SMILES: C1CC1c2[nH]nc(n2)N
Rotational constants A, B, C (GHz): 4.21295, 1.07394, 0.91838
Dipole moment mu (Debye): 2.2197
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1269.5717
Zero-point vibrational energy (Hartree): 0.139144
Internal energy at 0 K (Hartree): -414.211146
Internal energy at 298.15 K (Hartree): -414.203145
Enthalpy at 298.15 K (Hartree): -414.202201
Free energy at 298.15 K (Hartree): -414.244065
Heat capacity at 298.15 K (cal/mol K): 30.427
Atomization energy at 0 K (kcal/mol): -1656.409151922
Atomization energy at 298.15 K (kcal/mol): -1666.496986606
Atomization enthalpy at 298.15 K (kcal/mol): -1675.979902614
Atomization free energy at 298.15 K (kcal/mol): -1540.205780284