Molecule SMILES: CC1C2NC2(C)C11CO1
Rotational constants A, B, C (GHz): 2.06386, 1.77586, 1.28494
Dipole moment mu (Debye): 2.2411
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1094.3716
Zero-point vibrational energy (Hartree): 0.169958
Internal energy at 0 K (Hartree): -403.093068
Internal energy at 298.15 K (Hartree): -403.084274
Enthalpy at 298.15 K (Hartree): -403.08333
Free energy at 298.15 K (Hartree): -403.126072
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1891.4508054891
Atomization energy at 298.15 K (kcal/mol): -1903.7079387861
Atomization enthalpy at 298.15 K (kcal/mol): -1914.969842809
Atomization free energy at 298.15 K (kcal/mol): -1755.9126265431