Molecule SMILES: C1C2C3NC3C3CN2C13
Rotational constants A, B, C (GHz): 2.83221, 2.18093, 1.76648
Dipole moment mu (Debye): 2.1026
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 853.0522
Zero-point vibrational energy (Hartree): 0.164285
Internal energy at 0 K (Hartree): -381.987648
Internal energy at 298.15 K (Hartree): -381.981714
Enthalpy at 298.15 K (Hartree): -381.98077
Free energy at 298.15 K (Hartree): -382.017453
Heat capacity at 298.15 K (cal/mol K): 26.534
Atomization energy at 0 K (kcal/mol): -1813.370488128
Atomization energy at 298.15 K (kcal/mol): -1826.5337444211
Atomization enthalpy at 298.15 K (kcal/mol): -1837.202652439
Atomization free energy at 298.15 K (kcal/mol): -1682.45830553