Molecule SMILES: O=C1COC2CC12C#N
Rotational constants A, B, C (GHz): 2.64862, 1.63697, 1.17872
Dipole moment mu (Debye): 4.7175
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1005.4542
Zero-point vibrational energy (Hartree): 0.100935
Internal energy at 0 K (Hartree): -436.695941
Internal energy at 298.15 K (Hartree): -436.688469
Enthalpy at 298.15 K (Hartree): -436.687525
Free energy at 298.15 K (Hartree): -436.728141
Heat capacity at 298.15 K (cal/mol K): 27.698
Atomization energy at 0 K (kcal/mol): -1506.6020458251
Atomization energy at 298.15 K (kcal/mol): -1514.356802047
Atomization enthalpy at 298.15 K (kcal/mol): -1522.06073004
Atomization free energy at 298.15 K (kcal/mol): -1410.416211287