Molecule SMILES: COC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.24836, 1.57343, 1.12603
Dipole moment mu (Debye): 3.7707
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1097.2363
Zero-point vibrational energy (Hartree): 0.122526
Internal energy at 0 K (Hartree): -437.829679
Internal energy at 298.15 K (Hartree): -437.821176
Enthalpy at 298.15 K (Hartree): -437.820232
Free energy at 298.15 K (Hartree): -437.863249
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1590.1812245531
Atomization energy at 298.15 K (kcal/mol): -1599.066124484
Atomization enthalpy at 298.15 K (kcal/mol): -1607.956044487
Atomization free energy at 298.15 K (kcal/mol): -1481.4841155731