Molecule SMILES: CNc1cnn(c1O)C
Rotational constants A, B, C (GHz): 3.18184, 1.2392, 0.94859
Dipole moment mu (Debye): 2.0142
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1255.8668
Zero-point vibrational energy (Hartree): 0.148513
Internal energy at 0 K (Hartree): -435.27167
Internal energy at 298.15 K (Hartree): -435.262282
Enthalpy at 298.15 K (Hartree): -435.261338
Free energy at 298.15 K (Hartree): -435.306922
Heat capacity at 298.15 K (cal/mol K): 33.091
Atomization energy at 0 K (kcal/mol): -1706.316825219
Atomization energy at 298.15 K (kcal/mol): -1716.422857664
Atomization enthalpy at 298.15 K (kcal/mol): -1726.4987696771
Atomization free energy at 298.15 K (kcal/mol): -1584.944034439