Molecule SMILES: CCN1C(CO)C1CO
Rotational constants A, B, C (GHz): 1.97013, 1.16822, 0.85268
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1437.9883
Zero-point vibrational energy (Hartree): 0.191911
Internal energy at 0 K (Hartree): -441.434817
Internal energy at 298.15 K (Hartree): -441.423934
Enthalpy at 298.15 K (Hartree): -441.42299
Free energy at 298.15 K (Hartree): -441.471359
Heat capacity at 298.15 K (cal/mol K): 38.812
Atomization energy at 0 K (kcal/mol): -1968.8829060531
Atomization energy at 298.15 K (kcal/mol): -1981.605651028
Atomization enthalpy at 298.15 K (kcal/mol): -1994.053547061
Atomization free energy at 298.15 K (kcal/mol): -1821.937868505