Molecule SMILES: C1CC12COC(=O)N2
Rotational constants A, B, C (GHz): 4.91746, 1.60658, 1.36995
Dipole moment mu (Debye): 4.9619
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 891.6836
Zero-point vibrational energy (Hartree): 0.120292
Internal energy at 0 K (Hartree): -399.83299
Internal energy at 298.15 K (Hartree): -399.826193
Enthalpy at 298.15 K (Hartree): -399.825249
Free energy at 298.15 K (Hartree): -399.864066
Heat capacity at 298.15 K (cal/mol K): 25.905
Atomization energy at 0 K (kcal/mol): -1496.1069578
Atomization energy at 298.15 K (kcal/mol): -1505.173207832
Atomization enthalpy at 298.15 K (kcal/mol): -1513.470759339
Atomization free energy at 298.15 K (kcal/mol): -1394.971959779