Molecule SMILES: O=C1CCOC1CC#N
Rotational constants A, B, C (GHz): 3.11651, 1.13607, 0.89003
Dipole moment mu (Debye): 4.5228
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1252.5517
Zero-point vibrational energy (Hartree): 0.124093
Internal energy at 0 K (Hartree): -437.919883
Internal energy at 298.15 K (Hartree): -437.911531
Enthalpy at 298.15 K (Hartree): -437.910587
Free energy at 298.15 K (Hartree): -437.953913
Heat capacity at 298.15 K (cal/mol K): 29.78
Atomization energy at 0 K (kcal/mol): -1646.7850463891
Atomization energy at 298.15 K (kcal/mol): -1655.7647001791
Atomization enthalpy at 298.15 K (kcal/mol): -1664.654620182
Atomization free energy at 298.15 K (kcal/mol): -1538.376591549