Molecule SMILES: CC12CC(CO)CC1N2
Rotational constants A, B, C (GHz): 3.62099, 1.03501, 0.96012
Dipole moment mu (Debye): 1.8067
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1328.0622
Zero-point vibrational energy (Hartree): 0.195015
Internal energy at 0 K (Hartree): -404.338618
Internal energy at 298.15 K (Hartree): -404.329423
Enthalpy at 298.15 K (Hartree): -404.328479
Free energy at 298.15 K (Hartree): -404.372315
Heat capacity at 298.15 K (cal/mol K): 35.338
Atomization energy at 0 K (kcal/mol): -2045.1930205251
Atomization energy at 298.15 K (kcal/mol): -2058.9756282011
Atomization enthalpy at 298.15 K (kcal/mol): -2071.423524234
Atomization free energy at 298.15 K (kcal/mol): -1896.7187435441