Molecule SMILES: CC1(C)CC(=O)C2NC12
Rotational constants A, B, C (GHz): 2.53197, 1.51389, 1.23721
Dipole moment mu (Debye): 3.4103
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1100.2053
Zero-point vibrational energy (Hartree): 0.170821
Internal energy at 0 K (Hartree): -403.162463
Internal energy at 298.15 K (Hartree): -403.153916
Enthalpy at 298.15 K (Hartree): -403.152972
Free energy at 298.15 K (Hartree): -403.195132
Heat capacity at 298.15 K (cal/mol K): 33.737
Atomization energy at 0 K (kcal/mol): -1934.9967925441
Atomization energy at 298.15 K (kcal/mol): -1947.408920564
Atomization enthalpy at 298.15 K (kcal/mol): -1958.670824587
Atomization free energy at 298.15 K (kcal/mol): -1799.2483980831