Molecule SMILES: CC1C2C3NC3(CO)C12
Rotational constants A, B, C (GHz): 2.78837, 1.4158, 1.14931
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1133.3472
Zero-point vibrational energy (Hartree): 0.172016
Internal energy at 0 K (Hartree): -403.086885
Internal energy at 298.15 K (Hartree): -403.078583
Enthalpy at 298.15 K (Hartree): -403.077638
Free energy at 298.15 K (Hartree): -403.119571
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1887.570917342
Atomization energy at 298.15 K (kcal/mol): -1900.136785067
Atomization enthalpy at 298.15 K (kcal/mol): -1911.398061581
Atomization free energy at 298.15 K (kcal/mol): -1751.833190534