Molecule SMILES: C1CC12CC(=O)NC2
Rotational constants A, B, C (GHz): 4.71302, 1.52509, 1.3106
Dipole moment mu (Debye): 3.7689
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 948.1923
Zero-point vibrational energy (Hartree): 0.144044
Internal energy at 0 K (Hartree): -363.898201
Internal energy at 298.15 K (Hartree): -363.891058
Enthalpy at 298.15 K (Hartree): -363.890114
Free energy at 298.15 K (Hartree): -363.929692
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1673.360680048
Atomization energy at 298.15 K (kcal/mol): -1683.9875449631
Atomization enthalpy at 298.15 K (kcal/mol): -1693.47108848
Atomization free energy at 298.15 K (kcal/mol): -1559.371160162