Molecule SMILES: CC1CN1C(CO)C=O
Rotational constants A, B, C (GHz): 2.20582, 1.16785, 0.96263
Dipole moment mu (Debye): 4.1912
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1324.0546
Zero-point vibrational energy (Hartree): 0.16824
Internal energy at 0 K (Hartree): -440.25376
Internal energy at 298.15 K (Hartree): -440.243692
Enthalpy at 298.15 K (Hartree): -440.242748
Free energy at 298.15 K (Hartree): -440.289769
Heat capacity at 298.15 K (cal/mol K): 35.772
Atomization energy at 0 K (kcal/mol): -1855.610628954
Atomization energy at 298.15 K (kcal/mol): -1867.0676882761
Atomization enthalpy at 298.15 K (kcal/mol): -1878.329592299
Atomization free energy at 298.15 K (kcal/mol): -1721.702090881