Molecule SMILES: CC1CC2OC12C#N
Rotational constants A, B, C (GHz): 3.37012, 1.81827, 1.45562
Dipole moment mu (Debye): 4.2529
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 885.3561
Zero-point vibrational energy (Hartree): 0.118338
Internal energy at 0 K (Hartree): -362.63967
Internal energy at 298.15 K (Hartree): -362.632355
Enthalpy at 298.15 K (Hartree): -362.631411
Free energy at 298.15 K (Hartree): -362.671156
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1511.4727706831
Atomization energy at 298.15 K (kcal/mol): -1520.2145985621
Atomization enthalpy at 298.15 K (kcal/mol): -1528.512150069
Atomization free energy at 298.15 K (kcal/mol): -1410.851075024