Molecule SMILES: COC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 5.43333, 0.92362, 0.85765
Dipole moment mu (Debye): 4.6618
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1323.628
Zero-point vibrational energy (Hartree): 0.122676
Internal energy at 0 K (Hartree): -437.83906
Internal energy at 298.15 K (Hartree): -437.830594
Enthalpy at 298.15 K (Hartree): -437.82965
Free energy at 298.15 K (Hartree): -437.872594
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1596.0678864821
Atomization energy at 298.15 K (kcal/mol): -1604.9760042461
Atomization enthalpy at 298.15 K (kcal/mol): -1613.865924249
Atomization free energy at 298.15 K (kcal/mol): -1487.348187178