Molecule SMILES: CC12CC3C(CC1=O)N23
Rotational constants A, B, C (GHz): 2.50735, 2.04152, 1.4391
Dipole moment mu (Debye): 2.4806
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 945.3562
Zero-point vibrational energy (Hartree): 0.14841
Internal energy at 0 K (Hartree): -401.943124
Internal energy at 298.15 K (Hartree): -401.935636
Enthalpy at 298.15 K (Hartree): -401.934692
Free energy at 298.15 K (Hartree): -401.974799
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1797.7022159071
Atomization energy at 298.15 K (kcal/mol): -1809.0017704701
Atomization enthalpy at 298.15 K (kcal/mol): -1819.077682483
Atomization free energy at 298.15 K (kcal/mol): -1674.7010392721