Molecule SMILES: Cc1nc([nH]n1)NC
Rotational constants A, B, C (GHz): 6.74577, 1.29436, 1.10709
Dipole moment mu (Debye): 3.6789
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1072.1866
Zero-point vibrational energy (Hartree): 0.132108
Internal energy at 0 K (Hartree): -376.135959
Internal energy at 298.15 K (Hartree): -376.127771
Enthalpy at 298.15 K (Hartree): -376.126827
Free energy at 298.15 K (Hartree): -376.168604
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1513.076683687
Atomization energy at 298.15 K (kcal/mol): -1522.157993935
Atomization enthalpy at 298.15 K (kcal/mol): -1531.048541447
Atomization free energy at 298.15 K (kcal/mol): -1405.828492988