Molecule SMILES: CC(=O)Cc1cnno1
Rotational constants A, B, C (GHz): 5.04333, 0.94189, 0.80263
Dipole moment mu (Debye): 5.1999
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1349.7513
Zero-point vibrational energy (Hartree): 0.110302
Internal energy at 0 K (Hartree): -453.945733
Internal energy at 298.15 K (Hartree): -453.937173
Enthalpy at 298.15 K (Hartree): -453.936229
Free energy at 298.15 K (Hartree): -453.980905
Heat capacity at 298.15 K (cal/mol K): 29.507
Atomization energy at 0 K (kcal/mol): -1514.4019826951
Atomization energy at 298.15 K (kcal/mol): -1522.36193436
Atomization enthalpy at 298.15 K (kcal/mol): -1530.658858358
Atomization free energy at 298.15 K (kcal/mol): -1413.0875171001