Molecule SMILES: Cc1c(c[nH]n1)NC
Rotational constants A, B, C (GHz): 3.30151, 1.82481, 1.19586
Dipole moment mu (Debye): 2.3182
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1000.9435
Zero-point vibrational energy (Hartree): 0.143524
Internal energy at 0 K (Hartree): -360.059661
Internal energy at 298.15 K (Hartree): -360.051398
Enthalpy at 298.15 K (Hartree): -360.050454
Free energy at 298.15 K (Hartree): -360.09228
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1613.803173349
Atomization energy at 298.15 K (kcal/mol): -1623.726600675
Atomization enthalpy at 298.15 K (kcal/mol): -1633.210144192
Atomization free energy at 298.15 K (kcal/mol): -1500.161293449