Molecule SMILES: CC12OC1C1(CN1)C=C2
Rotational constants A, B, C (GHz): 3.68669, 1.32249, 1.1847
Dipole moment mu (Debye): 2.504
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1097.3484
Zero-point vibrational energy (Hartree): 0.147634
Internal energy at 0 K (Hartree): -401.910893
Internal energy at 298.15 K (Hartree): -401.90309
Enthalpy at 298.15 K (Hartree): -401.902146
Free energy at 298.15 K (Hartree): -401.942849
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1777.4769733281
Atomization energy at 298.15 K (kcal/mol): -1788.5788625561
Atomization enthalpy at 298.15 K (kcal/mol): -1798.654774569
Atomization free energy at 298.15 K (kcal/mol): -1654.6521267221