Molecule SMILES: Cc1c(oc(=O)n1C)N
Rotational constants A, B, C (GHz): 2.37044, 1.66811, 0.99657
Dipole moment mu (Debye): 4.0398
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1158.1625
Zero-point vibrational energy (Hartree): 0.135604
Internal energy at 0 K (Hartree): -455.206967
Internal energy at 298.15 K (Hartree): -455.197669
Enthalpy at 298.15 K (Hartree): -455.196725
Free energy at 298.15 K (Hartree): -455.240906
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1677.9860488871
Atomization energy at 298.15 K (kcal/mol): -1687.260004398
Atomization enthalpy at 298.15 K (kcal/mol): -1696.742920406
Atomization free energy at 298.15 K (kcal/mol): -1562.526902923