Molecule SMILES: CC12OC1CCC2C#N
Rotational constants A, B, C (GHz): 2.47163, 1.59737, 1.15593
Dipole moment mu (Debye): 4.9642
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1090.4889
Zero-point vibrational energy (Hartree): 0.148173
Internal energy at 0 K (Hartree): -401.970887
Internal energy at 298.15 K (Hartree): -401.962651
Enthalpy at 298.15 K (Hartree): -401.961707
Free energy at 298.15 K (Hartree): -402.003609
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1815.1237482741
Atomization energy at 298.15 K (kcal/mol): -1825.953926105
Atomization enthalpy at 298.15 K (kcal/mol): -1836.029838118
Atomization free energy at 298.15 K (kcal/mol): -1692.779573562