Molecule SMILES: Cc1cncn1C(C)C
Rotational constants A, B, C (GHz): 2.43692, 1.35451, 1.08269
Dipole moment mu (Debye): 4.1878
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1236.9234
Zero-point vibrational energy (Hartree): 0.183055
Internal energy at 0 K (Hartree): -383.323213
Internal energy at 298.15 K (Hartree): -383.313732
Enthalpy at 298.15 K (Hartree): -383.312788
Free energy at 298.15 K (Hartree): -383.358003
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2023.597925799
Atomization energy at 298.15 K (kcal/mol): -2036.3125131571
Atomization enthalpy at 298.15 K (kcal/mol): -2048.167413185
Atomization free energy at 298.15 K (kcal/mol): -1882.442913794