Molecule SMILES: CC1=NC2CC2C(=O)O1
Rotational constants A, B, C (GHz): 2.48495, 1.80179, 1.14892
Dipole moment mu (Debye): 2.4871
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1047.6635
Zero-point vibrational energy (Hartree): 0.124774
Internal energy at 0 K (Hartree): -437.931945
Internal energy at 298.15 K (Hartree): -437.924304
Enthalpy at 298.15 K (Hartree): -437.92336
Free energy at 298.15 K (Hartree): -437.964168
Heat capacity at 298.15 K (cal/mol K): 28.977
Atomization energy at 0 K (kcal/mol): -1654.354059947
Atomization energy at 298.15 K (kcal/mol): -1663.7798726361
Atomization enthalpy at 298.15 K (kcal/mol): -1672.669792639
Atomization free energy at 298.15 K (kcal/mol): -1544.811696344