Molecule SMILES: OCCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.4866, 0.93859, 0.90389
Dipole moment mu (Debye): 2.0482
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1340.0492
Zero-point vibrational energy (Hartree): 0.17143
Internal energy at 0 K (Hartree): -403.072263
Internal energy at 298.15 K (Hartree): -403.063922
Enthalpy at 298.15 K (Hartree): -403.062977
Free energy at 298.15 K (Hartree): -403.105669
Heat capacity at 298.15 K (cal/mol K): 31.934
Atomization energy at 0 K (kcal/mol): -1878.3954807441
Atomization energy at 298.15 K (kcal/mol): -1890.9368756181
Atomization enthalpy at 298.15 K (kcal/mol): -1902.198152132
Atomization free energy at 298.15 K (kcal/mol): -1743.109560416