Molecule SMILES: CC12CCC1OC2C#N
Rotational constants A, B, C (GHz): 2.38662, 1.48391, 1.34613
Dipole moment mu (Debye): 4.4389
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1061.9741
Zero-point vibrational energy (Hartree): 0.147387
Internal energy at 0 K (Hartree): -401.931745
Internal energy at 298.15 K (Hartree): -401.923438
Enthalpy at 298.15 K (Hartree): -401.922494
Free energy at 298.15 K (Hartree): -401.964784
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1790.561790996
Atomization energy at 298.15 K (kcal/mol): -1801.347415688
Atomization enthalpy at 298.15 K (kcal/mol): -1811.423327701
Atomization free energy at 298.15 K (kcal/mol): -1668.4165366371