Molecule SMILES: CC1(COC1)C(=O)NC
Rotational constants A, B, C (GHz): 2.85992, 1.0714, 1.05305
Dipole moment mu (Debye): 3.7545
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1287.5079
Zero-point vibrational energy (Hartree): 0.169572
Internal energy at 0 K (Hartree): -440.295315
Internal energy at 298.15 K (Hartree): -440.285133
Enthalpy at 298.15 K (Hartree): -440.284189
Free energy at 298.15 K (Hartree): -440.331832
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1881.6867654491
Atomization energy at 298.15 K (kcal/mol): -1893.072288745
Atomization enthalpy at 298.15 K (kcal/mol): -1904.334192768
Atomization free energy at 298.15 K (kcal/mol): -1748.097001948