Molecule SMILES: COC1COCC1C#N
Rotational constants A, B, C (GHz): 1.96232, 1.64705, 0.99991
Dipole moment mu (Debye): 3.9873
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1191.9762
Zero-point vibrational energy (Hartree): 0.147642
Internal energy at 0 K (Hartree): -439.086405
Internal energy at 298.15 K (Hartree): -439.077419
Enthalpy at 298.15 K (Hartree): -439.076475
Free energy at 298.15 K (Hartree): -439.120932
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1750.9364801731
Atomization energy at 298.15 K (kcal/mol): -1761.295398745
Atomization enthalpy at 298.15 K (kcal/mol): -1771.371310758
Atomization free energy at 298.15 K (kcal/mol): -1629.468935534