Molecule SMILES: O=C1OCC=CC1C#N
Rotational constants A, B, C (GHz): 2.24204, 1.71202, 1.2017
Dipole moment mu (Debye): 5.5343
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1021.8947
Zero-point vibrational energy (Hartree): 0.101618
Internal energy at 0 K (Hartree): -436.727641
Internal energy at 298.15 K (Hartree): -436.719842
Enthalpy at 298.15 K (Hartree): -436.718898
Free energy at 298.15 K (Hartree): -436.76151
Heat capacity at 298.15 K (cal/mol K): 27.634
Atomization energy at 0 K (kcal/mol): -1526.4940811251
Atomization energy at 298.15 K (kcal/mol): -1534.0436419041
Atomization enthalpy at 298.15 K (kcal/mol): -1541.747569897
Atomization free energy at 298.15 K (kcal/mol): -1431.355559108