Molecule SMILES: CC1(OCCCO1)C#N
Rotational constants A, B, C (GHz): 2.31922, 1.54029, 1.42103
Dipole moment mu (Debye): 3.2143
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2831
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1041.2601
Zero-point vibrational energy (Hartree): 0.147729
Internal energy at 0 K (Hartree): -439.106012
Internal energy at 298.15 K (Hartree): -439.097605
Enthalpy at 298.15 K (Hartree): -439.096661
Free energy at 298.15 K (Hartree): -439.138654
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1763.2400491361
Atomization energy at 298.15 K (kcal/mol): -1773.9622954191
Atomization enthalpy at 298.15 K (kcal/mol): -1784.038207432
Atomization free energy at 298.15 K (kcal/mol): -1640.5896500321