Molecule SMILES: C1CC1c2c(nn[nH]2)N
Rotational constants A, B, C (GHz): 2.98381, 1.38015, 0.99593
Dipole moment mu (Debye): 4.6629
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1165.0751
Zero-point vibrational energy (Hartree): 0.138399
Internal energy at 0 K (Hartree): -414.172948
Internal energy at 298.15 K (Hartree): -414.164817
Enthalpy at 298.15 K (Hartree): -414.163873
Free energy at 298.15 K (Hartree): -414.206317
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1632.43956314
Atomization energy at 298.15 K (kcal/mol): -1642.445821654
Atomization enthalpy at 298.15 K (kcal/mol): -1651.928737662
Atomization free energy at 298.15 K (kcal/mol): -1516.518570552