Molecule SMILES: OCC1(CCCO1)C#N
Rotational constants A, B, C (GHz): 2.20649, 1.46871, 1.18895
Dipole moment mu (Debye): 5.2978
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1123.4617
Zero-point vibrational energy (Hartree): 0.148094
Internal energy at 0 K (Hartree): -439.099442
Internal energy at 298.15 K (Hartree): -439.090632
Enthalpy at 298.15 K (Hartree): -439.089688
Free energy at 298.15 K (Hartree): -439.133905
Heat capacity at 298.15 K (cal/mol K): 32.184
Atomization energy at 0 K (kcal/mol): -1759.1173150061
Atomization energy at 298.15 K (kcal/mol): -1769.5866751621
Atomization enthalpy at 298.15 K (kcal/mol): -1779.662587175
Atomization free energy at 298.15 K (kcal/mol): -1637.6096097911