Molecule SMILES: CCC12CC(=O)C1N2
Rotational constants A, B, C (GHz): 5.10808, 1.32999, 1.21089
Dipole moment mu (Debye): 2.6728
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1026.024
Zero-point vibrational energy (Hartree): 0.141954
Internal energy at 0 K (Hartree): -363.845588
Internal energy at 298.15 K (Hartree): -363.837877
Enthalpy at 298.15 K (Hartree): -363.836933
Free energy at 298.15 K (Hartree): -363.877824
Heat capacity at 298.15 K (cal/mol K): 28.78
Atomization energy at 0 K (kcal/mol): -1640.3455490311
Atomization energy at 298.15 K (kcal/mol): -1650.6159888341
Atomization enthalpy at 298.15 K (kcal/mol): -1660.099532351
Atomization free energy at 298.15 K (kcal/mol): -1526.82352335