Molecule SMILES: OCC1C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 3.65958, 1.08947, 1.06469
Dipole moment mu (Debye): 4.2389
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1184.2961
Zero-point vibrational energy (Hartree): 0.149335
Internal energy at 0 K (Hartree): -439.082372
Internal energy at 298.15 K (Hartree): -439.074463
Enthalpy at 298.15 K (Hartree): -439.073519
Free energy at 298.15 K (Hartree): -439.115053
Heat capacity at 298.15 K (cal/mol K): 30.596
Atomization energy at 0 K (kcal/mol): -1748.4057363761
Atomization energy at 298.15 K (kcal/mol): -1759.4404821411
Atomization enthalpy at 298.15 K (kcal/mol): -1769.516394154
Atomization free energy at 298.15 K (kcal/mol): -1625.7798101231