Molecule SMILES: CC(=O)Oc1cnon1
Rotational constants A, B, C (GHz): 5.13776, 1.04014, 0.86967
Dipole moment mu (Debye): 3.953
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2931
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1232.9653
Zero-point vibrational energy (Hartree): 0.087674
Internal energy at 0 K (Hartree): -489.867879
Internal energy at 298.15 K (Hartree): -489.859984
Enthalpy at 298.15 K (Hartree): -489.85904
Free energy at 298.15 K (Hartree): -489.90203
Heat capacity at 298.15 K (cal/mol K): 27.053
Atomization energy at 0 K (kcal/mol): -1329.2146641601
Atomization energy at 298.15 K (kcal/mol): -1335.814176313
Atomization enthalpy at 298.15 K (kcal/mol): -1342.925108301
Atomization free energy at 298.15 K (kcal/mol): -1240.3744499761