Molecule SMILES: N=C1OCCC(C=O)=C1
Rotational constants A, B, C (GHz): 3.53711, 1.13685, 0.87997
Dipole moment mu (Debye): 1.6845
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0878
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1245.8654
Zero-point vibrational energy (Hartree): 0.125379
Internal energy at 0 K (Hartree): -437.923433
Internal energy at 298.15 K (Hartree): -437.915615
Enthalpy at 298.15 K (Hartree): -437.914671
Free energy at 298.15 K (Hartree): -437.956142
Heat capacity at 298.15 K (cal/mol K): 28.95
Atomization energy at 0 K (kcal/mol): -1649.012703339
Atomization energy at 298.15 K (kcal/mol): -1658.3274469351
Atomization enthalpy at 298.15 K (kcal/mol): -1667.217366938
Atomization free energy at 298.15 K (kcal/mol): -1539.77530911