Molecule SMILES: O=C1OCC=CC2CN12
Rotational constants A, B, C (GHz): 2.29832, 2.18242, 1.31311
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 954.3724
Zero-point vibrational energy (Hartree): 0.125892
Internal energy at 0 K (Hartree): -437.888978
Internal energy at 298.15 K (Hartree): -437.88177
Enthalpy at 298.15 K (Hartree): -437.880826
Free energy at 298.15 K (Hartree): -437.920722
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1627.3918807441
Atomization energy at 298.15 K (kcal/mol): -1637.0894048301
Atomization enthalpy at 298.15 K (kcal/mol): -1645.979324833
Atomization free energy at 298.15 K (kcal/mol): -1517.54894033