Molecule SMILES: OC1(CC#N)CCOC1
Rotational constants A, B, C (GHz): 3.54986, 1.08005, 1.00976
Dipole moment mu (Debye): 3.0906
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1211.772
Zero-point vibrational energy (Hartree): 0.147512
Internal energy at 0 K (Hartree): -439.102439
Internal energy at 298.15 K (Hartree): -439.093563
Enthalpy at 298.15 K (Hartree): -439.092619
Free energy at 298.15 K (Hartree): -439.136984
Heat capacity at 298.15 K (cal/mol K): 32.358
Atomization energy at 0 K (kcal/mol): -1760.997959479
Atomization energy at 298.15 K (kcal/mol): -1771.425904041
Atomization enthalpy at 298.15 K (kcal/mol): -1781.501816054
Atomization free energy at 298.15 K (kcal/mol): -1639.541710002