Molecule SMILES: CC12C3NC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.0031, 1.5613, 1.50057
Dipole moment mu (Debye): 3.926
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 948.1648
Zero-point vibrational energy (Hartree): 0.125984
Internal energy at 0 K (Hartree): -437.877169
Internal energy at 298.15 K (Hartree): -437.870168
Enthalpy at 298.15 K (Hartree): -437.869223
Free energy at 298.15 K (Hartree): -437.908489
Heat capacity at 298.15 K (cal/mol K): 27.47
Atomization energy at 0 K (kcal/mol): -1619.981626963
Atomization energy at 298.15 K (kcal/mol): -1629.809045412
Atomization enthalpy at 298.15 K (kcal/mol): -1638.698337906
Atomization free energy at 298.15 K (kcal/mol): -1509.872622733