Molecule SMILES: Cc1c(onc1N)C
Rotational constants A, B, C (GHz): 3.28754, 1.99795, 1.26428
Dipole moment mu (Debye): 3.3774
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 945.0132
Zero-point vibrational energy (Hartree): 0.130169
Internal energy at 0 K (Hartree): -379.935462
Internal energy at 298.15 K (Hartree): -379.927087
Enthalpy at 298.15 K (Hartree): -379.926142
Free energy at 298.15 K (Hartree): -379.968328
Heat capacity at 298.15 K (cal/mol K): 30.016
Atomization energy at 0 K (kcal/mol): -1548.138121553
Atomization energy at 298.15 K (kcal/mol): -1557.102715127
Atomization enthalpy at 298.15 K (kcal/mol): -1565.9926351301
Atomization free energy at 298.15 K (kcal/mol): -1441.3888005091