Molecule SMILES: O=CC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 4.41148, 1.28922, 1.15655
Dipole moment mu (Debye): 2.2318
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1044.6519
Zero-point vibrational energy (Hartree): 0.124276
Internal energy at 0 K (Hartree): -437.843092
Internal energy at 298.15 K (Hartree): -437.835846
Enthalpy at 298.15 K (Hartree): -437.834902
Free energy at 298.15 K (Hartree): -437.874945
Heat capacity at 298.15 K (cal/mol K): 27.778
Atomization energy at 0 K (kcal/mol): -1598.5980027701
Atomization energy at 298.15 K (kcal/mol): -1608.2716815141
Atomization enthalpy at 298.15 K (kcal/mol): -1617.161601517
Atomization free energy at 298.15 K (kcal/mol): -1488.8234608371