Molecule SMILES: CC12CC1COC(=O)N2
Rotational constants A, B, C (GHz): 2.79504, 1.55059, 1.17401
Dipole moment mu (Debye): 5.0595
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1074.2199
Zero-point vibrational energy (Hartree): 0.149042
Internal energy at 0 K (Hartree): -439.125765
Internal energy at 298.15 K (Hartree): -439.117807
Enthalpy at 298.15 K (Hartree): -439.116863
Free energy at 298.15 K (Hartree): -439.158041
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1775.6352344131
Atomization energy at 298.15 K (kcal/mol): -1786.6392322371
Atomization enthalpy at 298.15 K (kcal/mol): -1796.7151442501
Atomization free energy at 298.15 K (kcal/mol): -1652.7551670151