Molecule SMILES: CC1(OCCO1)C(=O)N
Rotational constants A, B, C (GHz): 2.52077, 1.49657, 1.32611
Dipole moment mu (Debye): 4.0673
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1052.5025
Zero-point vibrational energy (Hartree): 0.14702
Internal energy at 0 K (Hartree): -476.260575
Internal energy at 298.15 K (Hartree): -476.251582
Enthalpy at 298.15 K (Hartree): -476.250638
Free energy at 298.15 K (Hartree): -476.294881
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1723.5538699401
Atomization energy at 298.15 K (kcal/mol): -1733.90776844
Atomization enthalpy at 298.15 K (kcal/mol): -1743.983680453
Atomization free energy at 298.15 K (kcal/mol): -1601.69162214