Molecule SMILES: CC(N1CC1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.378, 1.32274, 1.12462
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1483
Electronic spatial extent r2 (Bohr^2): 1167.2671
Zero-point vibrational energy (Hartree): 0.14454
Internal energy at 0 K (Hartree): -439.060878
Internal energy at 298.15 K (Hartree): -439.051274
Enthalpy at 298.15 K (Hartree): -439.05033
Free energy at 298.15 K (Hartree): -439.095958
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1734.91805793
Atomization energy at 298.15 K (kcal/mol): -1744.88917594
Atomization enthalpy at 298.15 K (kcal/mol): -1754.965087953
Atomization free energy at 298.15 K (kcal/mol): -1613.797525768