Molecule SMILES: C(COCCO)NC=O
Rotational constants A, B, C (GHz): 4.64913, 0.56119, 0.54604
Dipole moment mu (Debye): 2.4342
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 2019.6011
Zero-point vibrational energy (Hartree): 0.169807
Internal energy at 0 K (Hartree): -477.432371
Internal energy at 298.15 K (Hartree): -477.421935
Enthalpy at 298.15 K (Hartree): -477.420991
Free energy at 298.15 K (Hartree): -477.470036
Heat capacity at 298.15 K (cal/mol K): 35.727
Atomization energy at 0 K (kcal/mol): -1831.0147861901
Atomization energy at 298.15 K (kcal/mol): -1842.2402946911
Atomization enthalpy at 298.15 K (kcal/mol): -1853.502198714
Atomization free energy at 298.15 K (kcal/mol): -1697.889379349