Molecule SMILES: CC1C2CC(C3CO3)N12
Rotational constants A, B, C (GHz): 2.94908, 1.39555, 1.17215
Dipole moment mu (Debye): 1.456
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1121.3618
Zero-point vibrational energy (Hartree): 0.171045
Internal energy at 0 K (Hartree): -403.072214
Internal energy at 298.15 K (Hartree): -403.063859
Enthalpy at 298.15 K (Hartree): -403.062915
Free energy at 298.15 K (Hartree): -403.10519
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1878.3647328031
Atomization energy at 298.15 K (kcal/mol): -1890.8973425511
Atomization enthalpy at 298.15 K (kcal/mol): -1902.159246574
Atomization free energy at 298.15 K (kcal/mol): -1742.8089836051