Molecule SMILES: CC1C2OCC12CC#N
Rotational constants A, B, C (GHz): 2.85778, 1.15688, 1.01552
Dipole moment mu (Debye): 3.0095
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1222.541
Zero-point vibrational energy (Hartree): 0.147026
Internal energy at 0 K (Hartree): -401.919697
Internal energy at 298.15 K (Hartree): -401.910986
Enthalpy at 298.15 K (Hartree): -401.910042
Free energy at 298.15 K (Hartree): -401.953671
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1783.0015625641
Atomization energy at 298.15 K (kcal/mol): -1793.53367362
Atomization enthalpy at 298.15 K (kcal/mol): -1803.609585633
Atomization free energy at 298.15 K (kcal/mol): -1661.44302912