Molecule SMILES: O=C1OCC2CC12C#N
Rotational constants A, B, C (GHz): 2.66374, 1.66535, 1.20447
Dipole moment mu (Debye): 6.0841
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 993.553
Zero-point vibrational energy (Hartree): 0.102377
Internal energy at 0 K (Hartree): -436.72696
Internal energy at 298.15 K (Hartree): -436.719732
Enthalpy at 298.15 K (Hartree): -436.718788
Free energy at 298.15 K (Hartree): -436.758832
Heat capacity at 298.15 K (cal/mol K): 26.927
Atomization energy at 0 K (kcal/mol): -1526.0667474961
Atomization energy at 298.15 K (kcal/mol): -1533.974615914
Atomization enthalpy at 298.15 K (kcal/mol): -1541.678543907
Atomization free energy at 298.15 K (kcal/mol): -1429.675090006