Molecule SMILES: CC12COC1C(N2)C#N
Rotational constants A, B, C (GHz): 3.09561, 1.26676, 1.06466
Dipole moment mu (Debye): 4.625
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1146.8038
Zero-point vibrational energy (Hartree): 0.135969
Internal energy at 0 K (Hartree): -417.972972
Internal energy at 298.15 K (Hartree): -417.964776
Enthalpy at 298.15 K (Hartree): -417.963832
Free energy at 298.15 K (Hartree): -418.00595
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1667.8279331951
Atomization energy at 298.15 K (kcal/mol): -1677.794031133
Atomization enthalpy at 298.15 K (kcal/mol): -1687.276947141
Atomization free energy at 298.15 K (kcal/mol): -1552.021774754