Molecule SMILES: Cc1c(oc(=O)[nH]1)NC
Rotational constants A, B, C (GHz): 2.3878, 1.40643, 0.93477
Dipole moment mu (Debye): 4.4072
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1243.9
Zero-point vibrational energy (Hartree): 0.135769
Internal energy at 0 K (Hartree): -455.200536
Internal energy at 298.15 K (Hartree): -455.191382
Enthalpy at 298.15 K (Hartree): -455.190437
Free energy at 298.15 K (Hartree): -455.234739
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1673.950538508
Atomization energy at 298.15 K (kcal/mol): -1683.314855315
Atomization enthalpy at 298.15 K (kcal/mol): -1692.797143814
Atomization free energy at 298.15 K (kcal/mol): -1558.65705492