Molecule SMILES: CC1(COC1CO)C#N
Rotational constants A, B, C (GHz): 2.67687, 1.07727, 1.03105
Dipole moment mu (Debye): 3.4399
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1252.2559
Zero-point vibrational energy (Hartree): 0.146596
Internal energy at 0 K (Hartree): -439.07319
Internal energy at 298.15 K (Hartree): -439.063803
Enthalpy at 298.15 K (Hartree): -439.062859
Free energy at 298.15 K (Hartree): -439.107913
Heat capacity at 298.15 K (cal/mol K): 33.665
Atomization energy at 0 K (kcal/mol): -1742.6439487381
Atomization energy at 298.15 K (kcal/mol): -1752.751236201
Atomization enthalpy at 298.15 K (kcal/mol): -1762.827148214
Atomization free energy at 298.15 K (kcal/mol): -1621.299395863