Molecule SMILES: COC1C(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.33156, 1.52773, 1.11016
Dipole moment mu (Debye): 3.2463
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1150.5418
Zero-point vibrational energy (Hartree): 0.145584
Internal energy at 0 K (Hartree): -439.056039
Internal energy at 298.15 K (Hartree): -439.046901
Enthalpy at 298.15 K (Hartree): -439.045957
Free energy at 298.15 K (Hartree): -439.090084
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -1731.8815418791
Atomization energy at 298.15 K (kcal/mol): -1742.145079083
Atomization enthalpy at 298.15 K (kcal/mol): -1752.220991096
Atomization free energy at 298.15 K (kcal/mol): -1610.111537902