Molecule SMILES: CCC12NC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.44649, 1.48012, 1.17399
Dipole moment mu (Debye): 2.0299
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1170.5098
Zero-point vibrational energy (Hartree): 0.182573
Internal energy at 0 K (Hartree): -383.205537
Internal energy at 298.15 K (Hartree): -383.196568
Enthalpy at 298.15 K (Hartree): -383.195624
Free energy at 298.15 K (Hartree): -383.239111
Heat capacity at 298.15 K (cal/mol K): 34.442
Atomization energy at 0 K (kcal/mol): -1949.755176715
Atomization energy at 298.15 K (kcal/mol): -1962.7910486811
Atomization enthalpy at 298.15 K (kcal/mol): -1974.645948709
Atomization free energy at 298.15 K (kcal/mol): -1807.837113766