Molecule SMILES: OC1(COC=N)CCC1
Rotational constants A, B, C (GHz): 3.75322, 0.84845, 0.80512
Dipole moment mu (Debye): 3.0481
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1497.9548
Zero-point vibrational energy (Hartree): 0.169799
Internal energy at 0 K (Hartree): -440.270296
Internal energy at 298.15 K (Hartree): -440.260744
Enthalpy at 298.15 K (Hartree): -440.2598
Free energy at 298.15 K (Hartree): -440.305838
Heat capacity at 298.15 K (cal/mol K): 34.719
Atomization energy at 0 K (kcal/mol): -1865.987117778
Atomization energy at 298.15 K (kcal/mol): -1877.767971744
Atomization enthalpy at 298.15 K (kcal/mol): -1889.029875767
Atomization free energy at 298.15 K (kcal/mol): -1731.785533002