Molecule SMILES: C1CC12CNC(=O)O2
Rotational constants A, B, C (GHz): 4.77795, 1.66806, 1.39657
Dipole moment mu (Debye): 4.7658
Isotropic polarizability alpha (Bohr^3): 61.6
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 879.5151
Zero-point vibrational energy (Hartree): 0.120319
Internal energy at 0 K (Hartree): -399.835612
Internal energy at 298.15 K (Hartree): -399.828831
Enthalpy at 298.15 K (Hartree): -399.827887
Free energy at 298.15 K (Hartree): -399.866703
Heat capacity at 298.15 K (cal/mol K): 25.83
Atomization energy at 0 K (kcal/mol): -1497.7522863981
Atomization energy at 298.15 K (kcal/mol): -1506.828576574
Atomization enthalpy at 298.15 K (kcal/mol): -1515.126128081
Atomization free energy at 298.15 K (kcal/mol): -1396.626701012