Molecule SMILES: CN1C=CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.09386, 1.28053, 0.93726
Dipole moment mu (Debye): 3.2392
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1224.2711
Zero-point vibrational energy (Hartree): 0.148079
Internal energy at 0 K (Hartree): -439.128584
Internal energy at 298.15 K (Hartree): -439.119805
Enthalpy at 298.15 K (Hartree): -439.11886
Free energy at 298.15 K (Hartree): -439.162231
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1777.404182284
Atomization energy at 298.15 K (kcal/mol): -1787.892995219
Atomization enthalpy at 298.15 K (kcal/mol): -1797.968279723
Atomization free energy at 298.15 K (kcal/mol): -1655.384429725