Molecule SMILES: C1CC1Nc2n[nH]nn2
Rotational constants A, B, C (GHz): 5.5671, 0.97156, 0.85952
Dipole moment mu (Debye): 2.1094
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1301.7379
Zero-point vibrational energy (Hartree): 0.126781
Internal energy at 0 K (Hartree): -430.211384
Internal energy at 298.15 K (Hartree): -430.203686
Enthalpy at 298.15 K (Hartree): -430.202742
Free energy at 298.15 K (Hartree): -430.244629
Heat capacity at 298.15 K (cal/mol K): 28.292
Atomization energy at 0 K (kcal/mol): -1507.95432772
Atomization energy at 298.15 K (kcal/mol): -1517.343117378
Atomization enthalpy at 298.15 K (kcal/mol): -1526.233037381
Atomization free energy at 298.15 K (kcal/mol): -1398.332897983