Molecule SMILES: CCC1(OCCO1)C#N
Rotational constants A, B, C (GHz): 2.33871, 1.49515, 1.22802
Dipole moment mu (Debye): 3.4605
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1112.3955
Zero-point vibrational energy (Hartree): 0.146915
Internal energy at 0 K (Hartree): -439.101724
Internal energy at 298.15 K (Hartree): -439.092604
Enthalpy at 298.15 K (Hartree): -439.09166
Free energy at 298.15 K (Hartree): -439.136334
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1760.5492905441
Atomization energy at 298.15 K (kcal/mol): -1770.82412291
Atomization enthalpy at 298.15 K (kcal/mol): -1780.900034923
Atomization free energy at 298.15 K (kcal/mol): -1639.133829152