Molecule SMILES: N=C1OCCC(=O)C1=O
Rotational constants A, B, C (GHz): 2.37018, 1.8, 1.07864
Dipole moment mu (Debye): 5.3771
Isotropic polarizability alpha (Bohr^3): 64.75
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.1143
HOMO-LUMO gap (Hartree): 0.1432
Electronic spatial extent r2 (Bohr^2): 1042.0826
Zero-point vibrational energy (Hartree): 0.100589
Internal energy at 0 K (Hartree): -473.845036
Internal energy at 298.15 K (Hartree): -473.837268
Enthalpy at 298.15 K (Hartree): -473.836324
Free energy at 298.15 K (Hartree): -473.878297
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1463.484647417
Atomization energy at 298.15 K (kcal/mol): -1471.0530334661
Atomization enthalpy at 298.15 K (kcal/mol): -1478.756961459
Atomization free energy at 298.15 K (kcal/mol): -1367.708576256