Molecule SMILES: Cc1c(n[nH]c1NC)C
Rotational constants A, B, C (GHz): 3.08804, 1.20768, 0.88768
Dipole moment mu (Debye): 3.4115
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.1851
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1345.1546
Zero-point vibrational energy (Hartree): 0.17076
Internal energy at 0 K (Hartree): -399.356414
Internal energy at 298.15 K (Hartree): -399.346128
Enthalpy at 298.15 K (Hartree): -399.345184
Free energy at 298.15 K (Hartree): -399.392306
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1895.827680764
Atomization energy at 298.15 K (kcal/mol): -1907.1479431241
Atomization enthalpy at 298.15 K (kcal/mol): -1918.409847147
Atomization free energy at 298.15 K (kcal/mol): -1761.7415576441