Molecule SMILES: c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 9.67134, 4.03934, 2.8493
Dipole moment mu (Debye): 5.0233
Isotropic polarizability alpha (Bohr^3): 36.38
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 409.3135
Zero-point vibrational energy (Hartree): 0.05129
Internal energy at 0 K (Hartree): -337.302324
Internal energy at 298.15 K (Hartree): -337.297902
Enthalpy at 298.15 K (Hartree): -337.296958
Free energy at 298.15 K (Hartree): -337.330027
Heat capacity at 298.15 K (cal/mol K): 15.501
Atomization energy at 0 K (kcal/mol): -822.886437186
Atomization energy at 298.15 K (kcal/mol): -827.221269358
Atomization enthalpy at 298.15 K (kcal/mol): -831.369103848
Atomization free energy at 298.15 K (kcal/mol): -771.008385629