Molecule SMILES: CC12CC(CO)C1(C)N2
Rotational constants A, B, C (GHz): 2.596, 1.18639, 0.99744
Dipole moment mu (Debye): 2.9931
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1307.4291
Zero-point vibrational energy (Hartree): 0.192906
Internal energy at 0 K (Hartree): -404.310755
Internal energy at 298.15 K (Hartree): -404.300895
Enthalpy at 298.15 K (Hartree): -404.299951
Free energy at 298.15 K (Hartree): -404.34501
Heat capacity at 298.15 K (cal/mol K): 37.311
Atomization energy at 0 K (kcal/mol): -2027.708737258
Atomization energy at 298.15 K (kcal/mol): -2041.0740514491
Atomization enthalpy at 298.15 K (kcal/mol): -2053.521947482
Atomization free energy at 298.15 K (kcal/mol): -1879.5846102991