Molecule SMILES: CCC12CC1OC(=O)N2
Rotational constants A, B, C (GHz): 3.31548, 1.22911, 1.01609
Dipole moment mu (Debye): 5.0601
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1197.867
Zero-point vibrational energy (Hartree): 0.147995
Internal energy at 0 K (Hartree): -439.124845
Internal energy at 298.15 K (Hartree): -439.11657
Enthalpy at 298.15 K (Hartree): -439.115626
Free energy at 298.15 K (Hartree): -439.15785
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1775.0579261331
Atomization energy at 298.15 K (kcal/mol): -1785.8630036041
Atomization enthalpy at 298.15 K (kcal/mol): -1795.9389156171
Atomization free energy at 298.15 K (kcal/mol): -1652.635312796