Molecule SMILES: CC12CC3C(C1CO)N23
Rotational constants A, B, C (GHz): 2.68749, 1.37748, 1.15288
Dipole moment mu (Debye): 1.5081
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1146.8079
Zero-point vibrational energy (Hartree): 0.171158
Internal energy at 0 K (Hartree): -403.089184
Internal energy at 298.15 K (Hartree): -403.08066
Enthalpy at 298.15 K (Hartree): -403.079716
Free energy at 298.15 K (Hartree): -403.122327
Heat capacity at 298.15 K (cal/mol K): 32.813
Atomization energy at 0 K (kcal/mol): -1889.0135605331
Atomization energy at 298.15 K (kcal/mol): -1901.4401212601
Atomization enthalpy at 298.15 K (kcal/mol): -1912.702025283
Atomization free energy at 298.15 K (kcal/mol): -1753.5626053381