Molecule SMILES: Cc1c(cno1)NC
Rotational constants A, B, C (GHz): 3.33488, 1.80203, 1.20088
Dipole moment mu (Debye): 4.0396
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 988.7522
Zero-point vibrational energy (Hartree): 0.130463
Internal energy at 0 K (Hartree): -379.910294
Internal energy at 298.15 K (Hartree): -379.902074
Enthalpy at 298.15 K (Hartree): -379.901129
Free energy at 298.15 K (Hartree): -379.943862
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1532.344975041
Atomization energy at 298.15 K (kcal/mol): -1541.4068325101
Atomization enthalpy at 298.15 K (kcal/mol): -1550.296752513
Atomization free energy at 298.15 K (kcal/mol): -1426.036165315