Molecule SMILES: CCC12CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.33782, 1.27643, 1.10278
Dipole moment mu (Debye): 1.9956
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1172.9336
Zero-point vibrational energy (Hartree): 0.17066
Internal energy at 0 K (Hartree): -403.059481
Internal energy at 298.15 K (Hartree): -403.051004
Enthalpy at 298.15 K (Hartree): -403.050059
Free energy at 298.15 K (Hartree): -403.092306
Heat capacity at 298.15 K (cal/mol K): 33.217
Atomization energy at 0 K (kcal/mol): -1870.3746607061
Atomization energy at 298.15 K (kcal/mol): -1882.830714356
Atomization enthalpy at 298.15 K (kcal/mol): -1894.09199087
Atomization free energy at 298.15 K (kcal/mol): -1734.7241576491