Molecule SMILES: O=C1COC11CC1C#N
Rotational constants A, B, C (GHz): 2.75414, 1.38751, 1.10485
Dipole moment mu (Debye): 4.6305
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1078.8968
Zero-point vibrational energy (Hartree): 0.099396
Internal energy at 0 K (Hartree): -436.672576
Internal energy at 298.15 K (Hartree): -436.664637
Enthalpy at 298.15 K (Hartree): -436.663693
Free energy at 298.15 K (Hartree): -436.70558
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1491.9402980401
Atomization energy at 298.15 K (kcal/mol): -1499.4020075591
Atomization enthalpy at 298.15 K (kcal/mol): -1507.1059355521
Atomization free energy at 298.15 K (kcal/mol): -1396.258980738