Molecule SMILES: CN1C2CC2OCC1=O
Rotational constants A, B, C (GHz): 2.52647, 1.75958, 1.16667
Dipole moment mu (Debye): 3.5104
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1057.5817
Zero-point vibrational energy (Hartree): 0.148571
Internal energy at 0 K (Hartree): -439.091973
Internal energy at 298.15 K (Hartree): -439.083814
Enthalpy at 298.15 K (Hartree): -439.08287
Free energy at 298.15 K (Hartree): -439.124799
Heat capacity at 298.15 K (cal/mol K): 30.732
Atomization energy at 0 K (kcal/mol): -1754.430450285
Atomization energy at 298.15 K (kcal/mol): -1765.3083188001
Atomization enthalpy at 298.15 K (kcal/mol): -1775.384230813
Atomization free energy at 298.15 K (kcal/mol): -1631.895512837