Molecule SMILES: CC(O)C12CC1N=CO2
Rotational constants A, B, C (GHz): 3.27446, 1.36098, 1.13216
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1102.5334
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -439.079338
Internal energy at 298.15 K (Hartree): -439.070963
Enthalpy at 298.15 K (Hartree): -439.070019
Free energy at 298.15 K (Hartree): -439.11235
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1746.5018740701
Atomization energy at 298.15 K (kcal/mol): -1757.244200641
Atomization enthalpy at 298.15 K (kcal/mol): -1767.320112654
Atomization free energy at 298.15 K (kcal/mol): -1624.0836532961