Molecule SMILES: OCC1(CC(O)C1)C#N
Rotational constants A, B, C (GHz): 2.48669, 1.29102, 1.01254
Dipole moment mu (Debye): 3.2973
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1195.7254
Zero-point vibrational energy (Hartree): 0.146793
Internal energy at 0 K (Hartree): -439.080479
Internal energy at 298.15 K (Hartree): -439.071263
Enthalpy at 298.15 K (Hartree): -439.070318
Free energy at 298.15 K (Hartree): -439.11445
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1747.2178618391
Atomization energy at 298.15 K (kcal/mol): -1757.4324533411
Atomization enthalpy at 298.15 K (kcal/mol): -1767.507737845
Atomization free energy at 298.15 K (kcal/mol): -1625.401422196