Molecule SMILES: N=C1OCC(CC=O)=C1
Rotational constants A, B, C (GHz): 4.64515, 0.86332, 0.79321
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1400.559
Zero-point vibrational energy (Hartree): 0.123824
Internal energy at 0 K (Hartree): -437.917651
Internal energy at 298.15 K (Hartree): -437.909262
Enthalpy at 298.15 K (Hartree): -437.908318
Free energy at 298.15 K (Hartree): -437.952611
Heat capacity at 298.15 K (cal/mol K): 29.567
Atomization energy at 0 K (kcal/mol): -1645.384446301
Atomization energy at 298.15 K (kcal/mol): -1654.3408822581
Atomization enthalpy at 298.15 K (kcal/mol): -1663.230802261
Atomization free energy at 298.15 K (kcal/mol): -1537.559574831