Molecule SMILES: Cc1nc(c(=O)on1)N
Rotational constants A, B, C (GHz): 3.21177, 1.47221, 1.01584
Dipole moment mu (Debye): 4.2485
Isotropic polarizability alpha (Bohr^3): 69.23
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1097.7446
Zero-point vibrational energy (Hartree): 0.100775
Internal energy at 0 K (Hartree): -470.031832
Internal energy at 298.15 K (Hartree): -470.023821
Enthalpy at 298.15 K (Hartree): -470.022877
Free energy at 298.15 K (Hartree): -470.064306
Heat capacity at 298.15 K (cal/mol K): 29.714
Atomization energy at 0 K (kcal/mol): -1419.8257087421
Atomization energy at 298.15 K (kcal/mol): -1427.240982595
Atomization enthalpy at 298.15 K (kcal/mol): -1434.944910588
Atomization free energy at 298.15 K (kcal/mol): -1323.195597832