Molecule SMILES: Cc1coc(=O)c(n1)N
Rotational constants A, B, C (GHz): 3.15449, 1.45101, 1.00003
Dipole moment mu (Debye): 2.2749
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1127.1399
Zero-point vibrational energy (Hartree): 0.112492
Internal energy at 0 K (Hartree): -454.012946
Internal energy at 298.15 K (Hartree): -454.004406
Enthalpy at 298.15 K (Hartree): -454.003462
Free energy at 298.15 K (Hartree): -454.047418
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1556.5787451121
Atomization energy at 298.15 K (kcal/mol): -1564.5512469571
Atomization enthalpy at 298.15 K (kcal/mol): -1572.8481709551
Atomization free energy at 298.15 K (kcal/mol): -1454.8250232171