Molecule SMILES: C1CC1c2c([nH]nn2)N
Rotational constants A, B, C (GHz): 3.06649, 1.30498, 0.98887
Dipole moment mu (Debye): 4.7365
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1189.0717
Zero-point vibrational energy (Hartree): 0.138046
Internal energy at 0 K (Hartree): -414.171711
Internal energy at 298.15 K (Hartree): -414.163433
Enthalpy at 298.15 K (Hartree): -414.162489
Free energy at 298.15 K (Hartree): -414.205492
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1631.663334507
Atomization energy at 298.15 K (kcal/mol): -1641.577349198
Atomization enthalpy at 298.15 K (kcal/mol): -1651.060265206
Atomization free energy at 298.15 K (kcal/mol): -1516.000875627