Molecule SMILES: CC12CCN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.51496, 1.92808, 1.34529
Dipole moment mu (Debye): 0.316
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1006.7657
Zero-point vibrational energy (Hartree): 0.172042
Internal energy at 0 K (Hartree): -403.109031
Internal energy at 298.15 K (Hartree): -403.101119
Enthalpy at 298.15 K (Hartree): -403.100175
Free energy at 298.15 K (Hartree): -403.140721
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1901.4677316561
Atomization energy at 298.15 K (kcal/mol): -1914.278327891
Atomization enthalpy at 298.15 K (kcal/mol): -1925.540231914
Atomization free energy at 298.15 K (kcal/mol): -1765.105005884