Molecule SMILES: CC1(COC1)NCC=O
Rotational constants A, B, C (GHz): 3.90429, 0.86036, 0.82839
Dipole moment mu (Debye): 1.8428
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1432.7406
Zero-point vibrational energy (Hartree): 0.168748
Internal energy at 0 K (Hartree): -440.254504
Internal energy at 298.15 K (Hartree): -440.244828
Enthalpy at 298.15 K (Hartree): -440.243884
Free energy at 298.15 K (Hartree): -440.290119
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1856.07749565
Atomization energy at 298.15 K (kcal/mol): -1867.7805385
Atomization enthalpy at 298.15 K (kcal/mol): -1879.042442523
Atomization free energy at 298.15 K (kcal/mol): -1721.921719031