Molecule SMILES: CC(=O)c1nnon1
Rotational constants A, B, C (GHz): 5.11527, 1.63667, 1.24948
Dipole moment mu (Debye): 2.7221
Isotropic polarizability alpha (Bohr^3): 53.49
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.1002
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 874.698
Zero-point vibrational energy (Hartree): 0.07009
Internal energy at 0 K (Hartree): -430.674754
Internal energy at 298.15 K (Hartree): -430.667765
Enthalpy at 298.15 K (Hartree): -430.666821
Free energy at 298.15 K (Hartree): -430.706764
Heat capacity at 298.15 K (cal/mol K): 23.704
Atomization energy at 0 K (kcal/mol): -1099.946720902
Atomization energy at 298.15 K (kcal/mol): -1105.337023212
Atomization enthalpy at 298.15 K (kcal/mol): -1111.262590699
Atomization free energy at 298.15 K (kcal/mol): -1025.5235259931