Molecule SMILES: CCc1nc(on1)C
Rotational constants A, B, C (GHz): 5.07626, 1.35362, 1.1442
Dipole moment mu (Debye): 1.6497
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1066.932
Zero-point vibrational energy (Hartree): 0.130308
Internal energy at 0 K (Hartree): -379.948191
Internal energy at 298.15 K (Hartree): -379.940124
Enthalpy at 298.15 K (Hartree): -379.93918
Free energy at 298.15 K (Hartree): -379.981478
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1556.125683614
Atomization energy at 298.15 K (kcal/mol): -1565.2835499601
Atomization enthalpy at 298.15 K (kcal/mol): -1574.1740974721
Atomization free energy at 298.15 K (kcal/mol): -1449.640543859