Molecule SMILES: CC(CO)N=COC=O
Rotational constants A, B, C (GHz): 3.39019, 0.7483, 0.68587
Dipole moment mu (Debye): 3.2729
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1646.4543
Zero-point vibrational energy (Hartree): 0.144806
Internal energy at 0 K (Hartree): -476.236803
Internal energy at 298.15 K (Hartree): -476.226702
Enthalpy at 298.15 K (Hartree): -476.225758
Free energy at 298.15 K (Hartree): -476.273071
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1708.6367259921
Atomization energy at 298.15 K (kcal/mol): -1718.29534452
Atomization enthalpy at 298.15 K (kcal/mol): -1728.371256533
Atomization free energy at 298.15 K (kcal/mol): -1588.00565085