Molecule SMILES: COCC1COC1C#N
Rotational constants A, B, C (GHz): 2.56357, 1.05848, 0.81321
Dipole moment mu (Debye): 3.6093
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1408.1151
Zero-point vibrational energy (Hartree): 0.146479
Internal energy at 0 K (Hartree): -439.057207
Internal energy at 298.15 K (Hartree): -439.047744
Enthalpy at 298.15 K (Hartree): -439.0468
Free energy at 298.15 K (Hartree): -439.093046
Heat capacity at 298.15 K (cal/mol K): 32.296
Atomization energy at 0 K (kcal/mol): -1732.6144723911
Atomization energy at 298.15 K (kcal/mol): -1742.67406917
Atomization enthalpy at 298.15 K (kcal/mol): -1752.749981183
Atomization free energy at 298.15 K (kcal/mol): -1611.97021956