Molecule SMILES: CCc1cnn(c1N)C
Rotational constants A, B, C (GHz): 2.96794, 1.22882, 0.94379
Dipole moment mu (Debye): 3.0928
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1303.3486
Zero-point vibrational energy (Hartree): 0.171794
Internal energy at 0 K (Hartree): -399.355109
Internal energy at 298.15 K (Hartree): -399.345253
Enthalpy at 298.15 K (Hartree): -399.344309
Free energy at 298.15 K (Hartree): -399.390436
Heat capacity at 298.15 K (cal/mol K): 35.201
Atomization energy at 0 K (kcal/mol): -1895.008781519
Atomization energy at 298.15 K (kcal/mol): -1906.5988727491
Atomization enthalpy at 298.15 K (kcal/mol): -1917.860776772
Atomization free energy at 298.15 K (kcal/mol): -1760.5681158141