Molecule SMILES: CC12CCC(=O)C1N2
Rotational constants A, B, C (GHz): 3.91149, 1.74354, 1.47636
Dipole moment mu (Debye): 3.0664
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 894.0007
Zero-point vibrational energy (Hartree): 0.143182
Internal energy at 0 K (Hartree): -363.878587
Internal energy at 298.15 K (Hartree): -363.871328
Enthalpy at 298.15 K (Hartree): -363.870384
Free energy at 298.15 K (Hartree): -363.909875
Heat capacity at 298.15 K (cal/mol K): 28.01
Atomization energy at 0 K (kcal/mol): -1661.052718522
Atomization energy at 298.15 K (kcal/mol): -1671.6067923931
Atomization enthalpy at 298.15 K (kcal/mol): -1681.09033591
Atomization free energy at 298.15 K (kcal/mol): -1546.9358143091