Molecule SMILES: CC12CC(=O)C3CC1N23
Rotational constants A, B, C (GHz): 2.92477, 1.70397, 1.28151
Dipole moment mu (Debye): 2.8535
Isotropic polarizability alpha (Bohr^3): 74.99
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1006.9257
Zero-point vibrational energy (Hartree): 0.148497
Internal energy at 0 K (Hartree): -401.941278
Internal energy at 298.15 K (Hartree): -401.933855
Enthalpy at 298.15 K (Hartree): -401.932911
Free energy at 298.15 K (Hartree): -401.972904
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1796.5438342931
Atomization energy at 298.15 K (kcal/mol): -1807.884176941
Atomization enthalpy at 298.15 K (kcal/mol): -1817.960088954
Atomization free energy at 298.15 K (kcal/mol): -1673.5119097171