Molecule SMILES: O=C1CC2COC12C#N
Rotational constants A, B, C (GHz): 2.21875, 1.80646, 1.27115
Dipole moment mu (Debye): 5.6943
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 989.5184
Zero-point vibrational energy (Hartree): 0.100222
Internal energy at 0 K (Hartree): -436.667518
Internal energy at 298.15 K (Hartree): -436.659917
Enthalpy at 298.15 K (Hartree): -436.658972
Free energy at 298.15 K (Hartree): -436.700041
Heat capacity at 298.15 K (cal/mol K): 27.733
Atomization energy at 0 K (kcal/mol): -1488.766357518
Atomization energy at 298.15 K (kcal/mol): -1496.4401650791
Atomization enthalpy at 298.15 K (kcal/mol): -1504.143465563
Atomization free energy at 298.15 K (kcal/mol): -1392.783208387