Molecule SMILES: N=C1CCC(=O)O1
Rotational constants A, B, C (GHz): 5.82532, 2.35561, 1.71755
Dipole moment mu (Debye): 2.4934
Isotropic polarizability alpha (Bohr^3): 51.92
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 676.8746
Zero-point vibrational energy (Hartree): 0.091258
Internal energy at 0 K (Hartree): -360.574432
Internal energy at 298.15 K (Hartree): -360.568475
Enthalpy at 298.15 K (Hartree): -360.567531
Free energy at 298.15 K (Hartree): -360.604905
Heat capacity at 298.15 K (cal/mol K): 21.257
Atomization energy at 0 K (kcal/mol): -1238.05015664
Atomization energy at 298.15 K (kcal/mol): -1244.977228491
Atomization enthalpy at 298.15 K (kcal/mol): -1251.496419492
Atomization free energy at 298.15 K (kcal/mol): -1159.034850869