Molecule SMILES: O=C1CC2OCC12C#N
Rotational constants A, B, C (GHz): 2.21703, 1.76266, 1.25656
Dipole moment mu (Debye): 3.5074
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 993.5931
Zero-point vibrational energy (Hartree): 0.100314
Internal energy at 0 K (Hartree): -436.673367
Internal energy at 298.15 K (Hartree): -436.665777
Enthalpy at 298.15 K (Hartree): -436.664833
Free energy at 298.15 K (Hartree): -436.705915
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1492.4366576591
Atomization energy at 298.15 K (kcal/mol): -1500.117367819
Atomization enthalpy at 298.15 K (kcal/mol): -1507.821295812
Atomization free energy at 298.15 K (kcal/mol): -1396.469196253