Molecule SMILES: Cc1c(c(no1)N)NC
Rotational constants A, B, C (GHz): 1.91537, 1.8089, 0.99512
Dipole moment mu (Debye): 3.4736
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1199.6556
Zero-point vibrational energy (Hartree): 0.147525
Internal energy at 0 K (Hartree): -435.257317
Internal energy at 298.15 K (Hartree): -435.247805
Enthalpy at 298.15 K (Hartree): -435.246861
Free energy at 298.15 K (Hartree): -435.29179
Heat capacity at 298.15 K (cal/mol K): 34.235
Atomization energy at 0 K (kcal/mol): -1697.310188542
Atomization energy at 298.15 K (kcal/mol): -1707.3384098711
Atomization enthalpy at 298.15 K (kcal/mol): -1717.4143218841
Atomization free energy at 298.15 K (kcal/mol): -1575.448568251