Molecule SMILES: C1CC12CNC(=O)OC2
Rotational constants A, B, C (GHz): 3.67997, 1.24765, 1.09311
Dipole moment mu (Debye): 5.3209
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1130.4119
Zero-point vibrational energy (Hartree): 0.149875
Internal energy at 0 K (Hartree): -439.121016
Internal energy at 298.15 K (Hartree): -439.113107
Enthalpy at 298.15 K (Hartree): -439.112163
Free energy at 298.15 K (Hartree): -439.153752
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1772.655194172
Atomization energy at 298.15 K (kcal/mol): -1783.689939937
Atomization enthalpy at 298.15 K (kcal/mol): -1793.76585195
Atomization free energy at 298.15 K (kcal/mol): -1650.063780914