Molecule SMILES: OC1C=CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.08264, 1.41129, 1.12211
Dipole moment mu (Debye): 1.9765
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1097.5329
Zero-point vibrational energy (Hartree): 0.148365
Internal energy at 0 K (Hartree): -439.054886
Internal energy at 298.15 K (Hartree): -439.046605
Enthalpy at 298.15 K (Hartree): -439.045661
Free energy at 298.15 K (Hartree): -439.087902
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -1731.1580240021
Atomization energy at 298.15 K (kcal/mol): -1741.959336419
Atomization enthalpy at 298.15 K (kcal/mol): -1752.035248432
Atomization free energy at 298.15 K (kcal/mol): -1608.7423132641