Molecule SMILES: CC(=O)C1(C)CC(=O)N1
Rotational constants A, B, C (GHz): 2.85651, 1.24537, 1.0272
Dipole moment mu (Debye): 1.5897
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1189.2164
Zero-point vibrational energy (Hartree): 0.144838
Internal energy at 0 K (Hartree): -439.133271
Internal energy at 298.15 K (Hartree): -439.12378
Enthalpy at 298.15 K (Hartree): -439.122836
Free energy at 298.15 K (Hartree): -439.168
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1780.3453169671
Atomization energy at 298.15 K (kcal/mol): -1790.3873434941
Atomization enthalpy at 298.15 K (kcal/mol): -1800.463255507
Atomization free energy at 298.15 K (kcal/mol): -1659.0045291461