Molecule SMILES: CC12CC(O)C3CC1N23
Rotational constants A, B, C (GHz): 2.99887, 1.58926, 1.25685
Dipole moment mu (Debye): 1.9561
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1053.7536
Zero-point vibrational energy (Hartree): 0.172344
Internal energy at 0 K (Hartree): -403.121124
Internal energy at 298.15 K (Hartree): -403.113188
Enthalpy at 298.15 K (Hartree): -403.112244
Free energy at 298.15 K (Hartree): -403.153065
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1909.0561979931
Atomization energy at 298.15 K (kcal/mol): -1921.851734012
Atomization enthalpy at 298.15 K (kcal/mol): -1933.113638035
Atomization free energy at 298.15 K (kcal/mol): -1772.8509769801