Molecule SMILES: COC1CC1(OC)C#N
Rotational constants A, B, C (GHz): 2.21906, 1.26926, 1.07456
Dipole moment mu (Debye): 2.798
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1228.9438
Zero-point vibrational energy (Hartree): 0.144627
Internal energy at 0 K (Hartree): -439.052886
Internal energy at 298.15 K (Hartree): -439.042979
Enthalpy at 298.15 K (Hartree): -439.042035
Free energy at 298.15 K (Hartree): -439.087968
Heat capacity at 298.15 K (cal/mol K): 34.661
Atomization energy at 0 K (kcal/mol): -1729.9030060021
Atomization energy at 298.15 K (kcal/mol): -1739.683988785
Atomization enthalpy at 298.15 K (kcal/mol): -1749.759900798
Atomization free energy at 298.15 K (kcal/mol): -1608.783728858