Molecule SMILES: CC12CCCN1C2CO
Rotational constants A, B, C (GHz): 2.16685, 1.39761, 1.11421
Dipole moment mu (Debye): 2.5271
Isotropic polarizability alpha (Bohr^3): 81.74
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1228.4954
Zero-point vibrational energy (Hartree): 0.194585
Internal energy at 0 K (Hartree): -404.327846
Internal energy at 298.15 K (Hartree): -404.318502
Enthalpy at 298.15 K (Hartree): -404.317557
Free energy at 298.15 K (Hartree): -404.362256
Heat capacity at 298.15 K (cal/mol K): 35.4
Atomization energy at 0 K (kcal/mol): -2038.4334935771
Atomization energy at 298.15 K (kcal/mol): -2052.1226024121
Atomization enthalpy at 298.15 K (kcal/mol): -2064.569870936
Atomization free energy at 298.15 K (kcal/mol): -1890.4066305131