Molecule SMILES: CN=C1CC=CC(=O)O1
Rotational constants A, B, C (GHz): 2.70231, 1.44344, 0.97125
Dipole moment mu (Debye): 3.3215
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1178.1765
Zero-point vibrational energy (Hartree): 0.124016
Internal energy at 0 K (Hartree): -437.937453
Internal energy at 298.15 K (Hartree): -437.929099
Enthalpy at 298.15 K (Hartree): -437.928154
Free energy at 298.15 K (Hartree): -437.971361
Heat capacity at 298.15 K (cal/mol K): 29.89
Atomization energy at 0 K (kcal/mol): -1657.8103795191
Atomization energy at 298.15 K (kcal/mol): -1666.7887782911
Atomization enthalpy at 298.15 K (kcal/mol): -1675.678070785
Atomization free energy at 298.15 K (kcal/mol): -1549.3253685811