Molecule SMILES: N=COC(=O)CCC=O
Rotational constants A, B, C (GHz): 6.70023, 0.57167, 0.53659
Dipole moment mu (Debye): 2.1825
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1930.6522
Zero-point vibrational energy (Hartree): 0.120944
Internal energy at 0 K (Hartree): -475.063232
Internal energy at 298.15 K (Hartree): -475.053431
Enthalpy at 298.15 K (Hartree): -475.052487
Free energy at 298.15 K (Hartree): -475.100298
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1600.0619812671
Atomization energy at 298.15 K (kcal/mol): -1608.131747007
Atomization enthalpy at 298.15 K (kcal/mol): -1617.02166701
Atomization free energy at 298.15 K (kcal/mol): -1493.302620079