Molecule SMILES: COC(C)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.24673, 1.2457, 1.09668
Dipole moment mu (Debye): 4.4488
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1224.7021
Zero-point vibrational energy (Hartree): 0.144521
Internal energy at 0 K (Hartree): -439.060226
Internal energy at 298.15 K (Hartree): -439.050339
Enthalpy at 298.15 K (Hartree): -439.049395
Free energy at 298.15 K (Hartree): -439.095602
Heat capacity at 298.15 K (cal/mol K): 34.627
Atomization energy at 0 K (kcal/mol): -1734.5089220621
Atomization energy at 298.15 K (kcal/mol): -1744.3024550251
Atomization enthalpy at 298.15 K (kcal/mol): -1754.378367038
Atomization free energy at 298.15 K (kcal/mol): -1613.5741325641