Molecule SMILES: Cc1c(non1)OC=O
Rotational constants A, B, C (GHz): 3.38374, 1.14184, 0.86481
Dipole moment mu (Debye): 2.1522
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1229.5997
Zero-point vibrational energy (Hartree): 0.087335
Internal energy at 0 K (Hartree): -489.862083
Internal energy at 298.15 K (Hartree): -489.85397
Enthalpy at 298.15 K (Hartree): -489.853025
Free energy at 298.15 K (Hartree): -489.895875
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1325.577621996
Atomization energy at 298.15 K (kcal/mol): -1332.040337187
Atomization enthalpy at 298.15 K (kcal/mol): -1339.150641666
Atomization free energy at 298.15 K (kcal/mol): -1236.512132081