Molecule SMILES: CC1C(C(O)C=O)N1C
Rotational constants A, B, C (GHz): 2.64859, 1.12737, 0.90653
Dipole moment mu (Debye): 2.8061
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1332.1812
Zero-point vibrational energy (Hartree): 0.167717
Internal energy at 0 K (Hartree): -440.254456
Internal energy at 298.15 K (Hartree): -440.244247
Enthalpy at 298.15 K (Hartree): -440.243303
Free energy at 298.15 K (Hartree): -440.29003
Heat capacity at 298.15 K (cal/mol K): 36.475
Atomization energy at 0 K (kcal/mol): -1856.0473752181
Atomization energy at 298.15 K (kcal/mol): -1867.415955771
Atomization enthalpy at 298.15 K (kcal/mol): -1878.6778597941
Atomization free energy at 298.15 K (kcal/mol): -1721.86587073