Molecule SMILES: CN1C=CC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.19427, 1.52029, 1.11311
Dipole moment mu (Debye): 3.9245
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1069.8789
Zero-point vibrational energy (Hartree): 0.123922
Internal energy at 0 K (Hartree): -437.901114
Internal energy at 298.15 K (Hartree): -437.892976
Enthalpy at 298.15 K (Hartree): -437.892032
Free energy at 298.15 K (Hartree): -437.933918
Heat capacity at 298.15 K (cal/mol K): 29.925
Atomization energy at 0 K (kcal/mol): -1635.0073299681
Atomization energy at 298.15 K (kcal/mol): -1644.121270684
Atomization enthalpy at 298.15 K (kcal/mol): -1653.011190687
Atomization free energy at 298.15 K (kcal/mol): -1525.829549094