Molecule SMILES: c1c(=O)nnon1
Rotational constants A, B, C (GHz): 5.85925, 2.96851, 1.97029
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 45.28
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): -0.12
HOMO-LUMO gap (Hartree): 0.1514
Electronic spatial extent r2 (Bohr^2): 556.6358
Zero-point vibrational energy (Hartree): 0.04133
Internal energy at 0 K (Hartree): -391.337881
Internal energy at 298.15 K (Hartree): -391.332272
Enthalpy at 298.15 K (Hartree): -391.331328
Free energy at 298.15 K (Hartree): -391.367925
Heat capacity at 298.15 K (cal/mol K): 19.012
Atomization energy at 0 K (kcal/mol): -792.746552407
Atomization energy at 298.15 K (kcal/mol): -796.336531396
Atomization enthalpy at 298.15 K (kcal/mol): -800.483738377
Atomization free energy at 298.15 K (kcal/mol): -739.587754981