Molecule SMILES: CC(=O)c1cnno1
Rotational constants A, B, C (GHz): 5.12667, 1.61246, 1.23598
Dipole moment mu (Debye): 1.8886
Isotropic polarizability alpha (Bohr^3): 58.42
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.0924
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 893.1412
Zero-point vibrational energy (Hartree): 0.082442
Internal energy at 0 K (Hartree): -414.654227
Internal energy at 298.15 K (Hartree): -414.64717
Enthalpy at 298.15 K (Hartree): -414.646225
Free energy at 298.15 K (Hartree): -414.686166
Heat capacity at 298.15 K (cal/mol K): 24.377
Atomization energy at 0 K (kcal/mol): -1235.670015003
Atomization energy at 298.15 K (kcal/mol): -1241.9068269541
Atomization enthalpy at 298.15 K (kcal/mol): -1248.424762937
Atomization free energy at 298.15 K (kcal/mol): -1154.824892988