Molecule SMILES: CC12CCCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.22709, 1.77275, 1.28017
Dipole moment mu (Debye): 3.8467
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1069.2468
Zero-point vibrational energy (Hartree): 0.172485
Internal energy at 0 K (Hartree): -403.201255
Internal energy at 298.15 K (Hartree): -403.193049
Enthalpy at 298.15 K (Hartree): -403.192105
Free energy at 298.15 K (Hartree): -403.233727
Heat capacity at 298.15 K (cal/mol K): 32.445
Atomization energy at 0 K (kcal/mol): -1959.3391216721
Atomization energy at 298.15 K (kcal/mol): -1971.9652302611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.227134284
Atomization free energy at 298.15 K (kcal/mol): -1823.4671079381