Molecule SMILES: C(c1c(onn1)C=O)O
Rotational constants A, B, C (GHz): 2.01717, 1.7437, 0.95575
Dipole moment mu (Debye): 3.6432
Isotropic polarizability alpha (Bohr^3): 63.24
HOMO energy (Hartree): -0.2805
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1122.9888
Zero-point vibrational energy (Hartree): 0.087924
Internal energy at 0 K (Hartree): -489.853665
Internal energy at 298.15 K (Hartree): -489.845659
Enthalpy at 298.15 K (Hartree): -489.844714
Free energy at 298.15 K (Hartree): -489.88705
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1320.295251234
Atomization energy at 298.15 K (kcal/mol): -1326.8251098881
Atomization enthalpy at 298.15 K (kcal/mol): -1333.9354143671
Atomization free energy at 298.15 K (kcal/mol): -1230.974365156