Molecule SMILES: CC12CC(O)C(O)C1N2
Rotational constants A, B, C (GHz): 2.82755, 1.41377, 1.10177
Dipole moment mu (Debye): 1.8496
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1145.5081
Zero-point vibrational energy (Hartree): 0.171606
Internal energy at 0 K (Hartree): -440.269505
Internal energy at 298.15 K (Hartree): -440.260616
Enthalpy at 298.15 K (Hartree): -440.259672
Free energy at 298.15 K (Hartree): -440.303005
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1865.4907581591
Atomization energy at 298.15 K (kcal/mol): -1877.6876505921
Atomization enthalpy at 298.15 K (kcal/mol): -1888.9495546151
Atomization free energy at 298.15 K (kcal/mol): -1730.007800005