Molecule SMILES: OC1COCOC1C#N
Rotational constants A, B, C (GHz): 2.14359, 1.73492, 1.23799
Dipole moment mu (Debye): 3.785
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1024.598
Zero-point vibrational energy (Hartree): 0.124956
Internal energy at 0 K (Hartree): -475.019736
Internal energy at 298.15 K (Hartree): -475.011551
Enthalpy at 298.15 K (Hartree): -475.010607
Free energy at 298.15 K (Hartree): -475.052501
Heat capacity at 298.15 K (cal/mol K): 30.14
Atomization energy at 0 K (kcal/mol): -1572.7678498031
Atomization energy at 298.15 K (kcal/mol): -1581.851670087
Atomization enthalpy at 298.15 K (kcal/mol): -1590.74159009
Atomization free energy at 298.15 K (kcal/mol): -1463.309572406