Molecule SMILES: CC12CC3NC3C1CO2
Rotational constants A, B, C (GHz): 2.77952, 1.75061, 1.41221
Dipole moment mu (Debye): 3.005
Isotropic polarizability alpha (Bohr^3): 77.31
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 997.1396
Zero-point vibrational energy (Hartree): 0.172787
Internal energy at 0 K (Hartree): -403.121108
Internal energy at 298.15 K (Hartree): -403.113543
Enthalpy at 298.15 K (Hartree): -403.112599
Free energy at 298.15 K (Hartree): -403.152769
Heat capacity at 298.15 K (cal/mol K): 30.799
Atomization energy at 0 K (kcal/mol): -1909.046157849
Atomization energy at 298.15 K (kcal/mol): -1922.0744997071
Atomization enthalpy at 298.15 K (kcal/mol): -1933.33640373
Atomization free energy at 298.15 K (kcal/mol): -1772.665234316