Molecule SMILES: CC12CC3(CC3O)C1N2
Rotational constants A, B, C (GHz): 3.72109, 1.06487, 1.0608
Dipole moment mu (Debye): 2.2225
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1247.8501
Zero-point vibrational energy (Hartree): 0.170236
Internal energy at 0 K (Hartree): -403.088843
Internal energy at 298.15 K (Hartree): -403.080092
Enthalpy at 298.15 K (Hartree): -403.079148
Free energy at 298.15 K (Hartree): -403.121887
Heat capacity at 298.15 K (cal/mol K): 34.158
Atomization energy at 0 K (kcal/mol): -1888.7995799641
Atomization energy at 298.15 K (kcal/mol): -1901.0836961481
Atomization enthalpy at 298.15 K (kcal/mol): -1912.345600171
Atomization free energy at 298.15 K (kcal/mol): -1753.2865013781