Molecule SMILES: CC12CC3CC(=O)N1C23
Rotational constants A, B, C (GHz): 2.82604, 1.72537, 1.35393
Dipole moment mu (Debye): 4.1062
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 993.1881
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -401.949224
Internal energy at 298.15 K (Hartree): -401.941847
Enthalpy at 298.15 K (Hartree): -401.940903
Free energy at 298.15 K (Hartree): -401.980825
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1801.5300208071
Atomization energy at 298.15 K (kcal/mol): -1812.8992288691
Atomization enthalpy at 298.15 K (kcal/mol): -1822.975140882
Atomization free energy at 298.15 K (kcal/mol): -1678.4824085061