Molecule SMILES: CCC12CC1(C)C(=O)N2
Rotational constants A, B, C (GHz): 2.71422, 1.25916, 1.02192
Dipole moment mu (Debye): 3.8249
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1253.4903
Zero-point vibrational energy (Hartree): 0.169779
Internal energy at 0 K (Hartree): -403.159583
Internal energy at 298.15 K (Hartree): -403.150165
Enthalpy at 298.15 K (Hartree): -403.149221
Free energy at 298.15 K (Hartree): -403.193811
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -1933.1895666241
Atomization energy at 298.15 K (kcal/mol): -1945.0551343051
Atomization enthalpy at 298.15 K (kcal/mol): -1956.317038328
Atomization free energy at 298.15 K (kcal/mol): -1798.4194586941