Molecule SMILES: C1CC1C2(COC2)C#N
Rotational constants A, B, C (GHz): 2.32776, 1.46726, 1.12882
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1135.294
Zero-point vibrational energy (Hartree): 0.147865
Internal energy at 0 K (Hartree): -401.922013
Internal energy at 298.15 K (Hartree): -401.913503
Enthalpy at 298.15 K (Hartree): -401.912559
Free energy at 298.15 K (Hartree): -401.955741
Heat capacity at 298.15 K (cal/mol K): 31.19
Atomization energy at 0 K (kcal/mol): -1784.454873408
Atomization energy at 298.15 K (kcal/mol): -1795.113113773
Atomization enthalpy at 298.15 K (kcal/mol): -1805.189025786
Atomization free energy at 298.15 K (kcal/mol): -1662.74197275