Molecule SMILES: COC1CC1(O)CC#N
Rotational constants A, B, C (GHz): 4.15377, 0.87331, 0.84176
Dipole moment mu (Debye): 5.4309
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1402.6229
Zero-point vibrational energy (Hartree): 0.145085
Internal energy at 0 K (Hartree): -439.065608
Internal energy at 298.15 K (Hartree): -439.055932
Enthalpy at 298.15 K (Hartree): -439.054988
Free energy at 298.15 K (Hartree): -439.10058
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1737.8861755001
Atomization energy at 298.15 K (kcal/mol): -1747.8121128621
Atomization enthalpy at 298.15 K (kcal/mol): -1757.888024875
Atomization free energy at 298.15 K (kcal/mol): -1616.697872366