Molecule SMILES: Cc1c(c(on1)N)NC
Rotational constants A, B, C (GHz): 1.91656, 1.80824, 0.99305
Dipole moment mu (Debye): 3.5274
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1199.9653
Zero-point vibrational energy (Hartree): 0.147463
Internal energy at 0 K (Hartree): -435.258488
Internal energy at 298.15 K (Hartree): -435.249009
Enthalpy at 298.15 K (Hartree): -435.248065
Free energy at 298.15 K (Hartree): -435.292907
Heat capacity at 298.15 K (cal/mol K): 34.316
Atomization energy at 0 K (kcal/mol): -1698.045001581
Atomization energy at 298.15 K (kcal/mol): -1708.093930707
Atomization enthalpy at 298.15 K (kcal/mol): -1718.16984272
Atomization free energy at 298.15 K (kcal/mol): -1576.149495804