Molecule SMILES: c1c(c(=O)onn1)CO
Rotational constants A, B, C (GHz): 2.74058, 1.49336, 0.97243
Dipole moment mu (Debye): 4.5881
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.278
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1749
Electronic spatial extent r2 (Bohr^2): 1099.3157
Zero-point vibrational energy (Hartree): 0.087317
Internal energy at 0 K (Hartree): -489.853049
Internal energy at 298.15 K (Hartree): -489.845006
Enthalpy at 298.15 K (Hartree): -489.844062
Free energy at 298.15 K (Hartree): -489.886066
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1319.90870569
Atomization energy at 298.15 K (kcal/mol): -1326.415346511
Atomization enthalpy at 298.15 K (kcal/mol): -1333.526278499
Atomization free energy at 298.15 K (kcal/mol): -1230.3568963001