Molecule SMILES: CC12CC3C1N(C=O)C23
Rotational constants A, B, C (GHz): 3.22457, 1.44057, 1.18791
Dipole moment mu (Debye): 4.0507
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1070.0161
Zero-point vibrational energy (Hartree): 0.147067
Internal energy at 0 K (Hartree): -401.883529
Internal energy at 298.15 K (Hartree): -401.875736
Enthalpy at 298.15 K (Hartree): -401.874792
Free energy at 298.15 K (Hartree): -401.915818
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1760.305817052
Atomization energy at 298.15 K (kcal/mol): -1771.4139813701
Atomization enthalpy at 298.15 K (kcal/mol): -1781.489893383
Atomization free energy at 298.15 K (kcal/mol): -1637.6899309431