Molecule SMILES: N=COCCC(=O)C=O
Rotational constants A, B, C (GHz): 4.80497, 0.60363, 0.53981
Dipole moment mu (Debye): 2.6751
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.106
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1907.2596
Zero-point vibrational energy (Hartree): 0.120517
Internal energy at 0 K (Hartree): -475.030763
Internal energy at 298.15 K (Hartree): -475.020709
Enthalpy at 298.15 K (Hartree): -475.019765
Free energy at 298.15 K (Hartree): -475.068659
Heat capacity at 298.15 K (cal/mol K): 32.509
Atomization energy at 0 K (kcal/mol): -1579.687391546
Atomization energy at 298.15 K (kcal/mol): -1587.5983975091
Atomization enthalpy at 298.15 K (kcal/mol): -1596.488317512
Atomization free energy at 298.15 K (kcal/mol): -1473.448862828