Molecule SMILES: CCC1OCCC1C#N
Rotational constants A, B, C (GHz): 2.01832, 1.49886, 0.96953
Dipole moment mu (Debye): 4.0196
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1269.177
Zero-point vibrational energy (Hartree): 0.171844
Internal energy at 0 K (Hartree): -403.177764
Internal energy at 298.15 K (Hartree): -403.168609
Enthalpy at 298.15 K (Hartree): -403.167664
Free energy at 298.15 K (Hartree): -403.212627
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1944.5983077531
Atomization energy at 298.15 K (kcal/mol): -1956.628910301
Atomization enthalpy at 298.15 K (kcal/mol): -1967.890186815
Atomization free energy at 298.15 K (kcal/mol): -1810.226668038