Molecule SMILES: CC1CN1C(=O)CC=O
Rotational constants A, B, C (GHz): 2.77719, 1.00057, 0.93361
Dipole moment mu (Debye): 2.8565
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1342.4987
Zero-point vibrational energy (Hartree): 0.144863
Internal energy at 0 K (Hartree): -439.096257
Internal energy at 298.15 K (Hartree): -439.08661
Enthalpy at 298.15 K (Hartree): -439.085666
Free energy at 298.15 K (Hartree): -439.132601
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1757.118698841
Atomization energy at 298.15 K (kcal/mol): -1767.062833964
Atomization enthalpy at 298.15 K (kcal/mol): -1777.138745977
Atomization free energy at 298.15 K (kcal/mol): -1636.791338055