Molecule SMILES: N=C1CCC(=O)OCO1
Rotational constants A, B, C (GHz): 3.24205, 1.30721, 1.02078
Dipole moment mu (Debye): 2.5503
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1124.7805
Zero-point vibrational energy (Hartree): 0.12565
Internal energy at 0 K (Hartree): -475.062716
Internal energy at 298.15 K (Hartree): -475.054894
Enthalpy at 298.15 K (Hartree): -475.05395
Free energy at 298.15 K (Hartree): -475.096067
Heat capacity at 298.15 K (cal/mol K): 28.779
Atomization energy at 0 K (kcal/mol): -1599.7381866231
Atomization energy at 298.15 K (kcal/mol): -1609.049792674
Atomization enthalpy at 298.15 K (kcal/mol): -1617.939712677
Atomization free energy at 298.15 K (kcal/mol): -1490.6476295