Molecule SMILES: Cc1c(c(no1)O)NC
Rotational constants A, B, C (GHz): 1.97513, 1.78559, 1.00201
Dipole moment mu (Debye): 1.9682
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1175.5494
Zero-point vibrational energy (Hartree): 0.135451
Internal energy at 0 K (Hartree): -455.136458
Internal energy at 298.15 K (Hartree): -455.127321
Enthalpy at 298.15 K (Hartree): -455.126377
Free energy at 298.15 K (Hartree): -455.170863
Heat capacity at 298.15 K (cal/mol K): 32.765
Atomization energy at 0 K (kcal/mol): -1633.7410168061
Atomization energy at 298.15 K (kcal/mol): -1643.116001266
Atomization enthalpy at 298.15 K (kcal/mol): -1652.598917274
Atomization free energy at 298.15 K (kcal/mol): -1518.574290036