Molecule SMILES: O=C1CC2(O1)C1CC2N1
Rotational constants A, B, C (GHz): 4.74869, 1.2163, 1.09471
Dipole moment mu (Debye): 3.3606
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1081.2402
Zero-point vibrational energy (Hartree): 0.125605
Internal energy at 0 K (Hartree): -437.83814
Internal energy at 298.15 K (Hartree): -437.831315
Enthalpy at 298.15 K (Hartree): -437.830371
Free energy at 298.15 K (Hartree): -437.869495
Heat capacity at 298.15 K (cal/mol K): 27.065
Atomization energy at 0 K (kcal/mol): -1595.4905782021
Atomization energy at 298.15 K (kcal/mol): -1605.428438235
Atomization enthalpy at 298.15 K (kcal/mol): -1614.318358238
Atomization free energy at 298.15 K (kcal/mol): -1485.403536787