Molecule SMILES: CC(=O)Cc1nnon1
Rotational constants A, B, C (GHz): 4.80778, 0.94665, 0.91791
Dipole moment mu (Debye): 4.7063
Isotropic polarizability alpha (Bohr^3): 63.58
HOMO energy (Hartree): -0.2701
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1268.8741
Zero-point vibrational energy (Hartree): 0.098272
Internal energy at 0 K (Hartree): -469.970176
Internal energy at 298.15 K (Hartree): -469.961746
Enthalpy at 298.15 K (Hartree): -469.960802
Free energy at 298.15 K (Hartree): -470.005299
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1381.136013838
Atomization energy at 298.15 K (kcal/mol): -1388.2883614201
Atomization enthalpy at 298.15 K (kcal/mol): -1395.9922894131
Atomization free energy at 298.15 K (kcal/mol): -1286.168174269