Molecule SMILES: CC1CC23CC(C2O)N13
Rotational constants A, B, C (GHz): 2.81047, 1.47502, 1.31658
Dipole moment mu (Debye): 1.7987
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1073.5462
Zero-point vibrational energy (Hartree): 0.170189
Internal energy at 0 K (Hartree): -403.006299
Internal energy at 298.15 K (Hartree): -402.998085
Enthalpy at 298.15 K (Hartree): -402.997141
Free energy at 298.15 K (Hartree): -403.038436
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1837.0024770681
Atomization energy at 298.15 K (kcal/mol): -1849.6235655851
Atomization enthalpy at 298.15 K (kcal/mol): -1860.885469608
Atomization free energy at 298.15 K (kcal/mol): -1700.9202478191