Molecule SMILES: Cc1c(non1)NC=O
Rotational constants A, B, C (GHz): 3.20397, 1.26274, 0.91093
Dipole moment mu (Debye): 6.5098
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1191.2459
Zero-point vibrational energy (Hartree): 0.100199
Internal energy at 0 K (Hartree): -469.988783
Internal energy at 298.15 K (Hartree): -469.980574
Enthalpy at 298.15 K (Hartree): -469.97963
Free energy at 298.15 K (Hartree): -470.022638
Heat capacity at 298.15 K (cal/mol K): 28.647
Atomization energy at 0 K (kcal/mol): -1392.812073801
Atomization energy at 298.15 K (kcal/mol): -1400.103100872
Atomization enthalpy at 298.15 K (kcal/mol): -1407.807028865
Atomization free energy at 298.15 K (kcal/mol): -1297.04855282