Molecule SMILES: O=C1OCC1CCC#N
Rotational constants A, B, C (GHz): 3.95657, 0.81527, 0.71704
Dipole moment mu (Debye): 4.7031
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1493.8042
Zero-point vibrational energy (Hartree): 0.124545
Internal energy at 0 K (Hartree): -437.92704
Internal energy at 298.15 K (Hartree): -437.918492
Enthalpy at 298.15 K (Hartree): -437.917548
Free energy at 298.15 K (Hartree): -437.961467
Heat capacity at 298.15 K (cal/mol K): 29.846
Atomization energy at 0 K (kcal/mol): -1651.276128302
Atomization energy at 298.15 K (kcal/mol): -1660.132790328
Atomization enthalpy at 298.15 K (kcal/mol): -1669.022710331
Atomization free energy at 298.15 K (kcal/mol): -1543.116794535