Molecule SMILES: CC12CC3CC(=O)C1N23
Rotational constants A, B, C (GHz): 3.02715, 1.59217, 1.28056
Dipole moment mu (Debye): 2.7696
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1023.9294
Zero-point vibrational energy (Hartree): 0.148635
Internal energy at 0 K (Hartree): -401.947327
Internal energy at 298.15 K (Hartree): -401.939893
Enthalpy at 298.15 K (Hartree): -401.938949
Free energy at 298.15 K (Hartree): -401.978998
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1800.339636234
Atomization energy at 298.15 K (kcal/mol): -1811.6730762831
Atomization enthalpy at 298.15 K (kcal/mol): -1821.748988296
Atomization free energy at 298.15 K (kcal/mol): -1677.3359495631