Molecule SMILES: CCC(O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.13241, 0.87133, 0.85951
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1448.5958
Zero-point vibrational energy (Hartree): 0.169911
Internal energy at 0 K (Hartree): -440.292008
Internal energy at 298.15 K (Hartree): -440.282536
Enthalpy at 298.15 K (Hartree): -440.281592
Free energy at 298.15 K (Hartree): -440.326729
Heat capacity at 298.15 K (cal/mol K): 34.993
Atomization energy at 0 K (kcal/mol): -1879.6115931861
Atomization energy at 298.15 K (kcal/mol): -1891.442647872
Atomization enthalpy at 298.15 K (kcal/mol): -1902.704551895
Atomization free energy at 298.15 K (kcal/mol): -1744.8948235211