Molecule SMILES: NC12CC=CC1OC2=O
Rotational constants A, B, C (GHz): 2.57457, 1.71657, 1.43661
Dipole moment mu (Debye): 4.4173
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 954.6833
Zero-point vibrational energy (Hartree): 0.125714
Internal energy at 0 K (Hartree): -437.912957
Internal energy at 298.15 K (Hartree): -437.905389
Enthalpy at 298.15 K (Hartree): -437.904445
Free energy at 298.15 K (Hartree): -437.944972
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1642.4389190551
Atomization energy at 298.15 K (kcal/mol): -1651.9105399011
Atomization enthalpy at 298.15 K (kcal/mol): -1660.800459904
Atomization free energy at 298.15 K (kcal/mol): -1532.76603358