Molecule SMILES: N=C1OC(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.91241, 1.4923, 1.02336
Dipole moment mu (Debye): 2.4232
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.087
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1075.8503
Zero-point vibrational energy (Hartree): 0.100837
Internal energy at 0 K (Hartree): -473.879736
Internal energy at 298.15 K (Hartree): -473.872091
Enthalpy at 298.15 K (Hartree): -473.871147
Free energy at 298.15 K (Hartree): -473.912837
Heat capacity at 298.15 K (cal/mol K): 27.849
Atomization energy at 0 K (kcal/mol): -1485.259209717
Atomization energy at 298.15 K (kcal/mol): -1492.904779373
Atomization enthalpy at 298.15 K (kcal/mol): -1500.608707366
Atomization free energy at 298.15 K (kcal/mol): -1389.382737116