Molecule SMILES: CC12CCCC(=O)C1N2
Rotational constants A, B, C (GHz): 2.53423, 1.51619, 1.14139
Dipole moment mu (Debye): 3.5137
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1135.004
Zero-point vibrational energy (Hartree): 0.172523
Internal energy at 0 K (Hartree): -403.166155
Internal energy at 298.15 K (Hartree): -403.157912
Enthalpy at 298.15 K (Hartree): -403.156968
Free energy at 298.15 K (Hartree): -403.198735
Heat capacity at 298.15 K (cal/mol K): 32.403
Atomization energy at 0 K (kcal/mol): -1937.3135557721
Atomization energy at 298.15 K (kcal/mol): -1949.9164465281
Atomization enthalpy at 298.15 K (kcal/mol): -1961.178350551
Atomization free energy at 298.15 K (kcal/mol): -1801.5093130101