Molecule SMILES: C1C2CC(C3CCO3)N12
Rotational constants A, B, C (GHz): 3.80231, 1.19693, 1.12605
Dipole moment mu (Debye): 2.3086
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1162.2863
Zero-point vibrational energy (Hartree): 0.172491
Internal energy at 0 K (Hartree): -403.076665
Internal energy at 298.15 K (Hartree): -403.06877
Enthalpy at 298.15 K (Hartree): -403.067826
Free energy at 298.15 K (Hartree): -403.109651
Heat capacity at 298.15 K (cal/mol K): 30.205
Atomization energy at 0 K (kcal/mol): -1881.1577753621
Atomization energy at 298.15 K (kcal/mol): -1893.9790392501
Atomization enthalpy at 298.15 K (kcal/mol): -1905.240943273
Atomization free energy at 298.15 K (kcal/mol): -1745.6083012541