Molecule SMILES: CC(C=O)(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.90705, 1.56697, 1.25536
Dipole moment mu (Debye): 1.6492
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0599
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1109.5841
Zero-point vibrational energy (Hartree): 0.144415
Internal energy at 0 K (Hartree): -439.064898
Internal energy at 298.15 K (Hartree): -439.055265
Enthalpy at 298.15 K (Hartree): -439.05432
Free energy at 298.15 K (Hartree): -439.099856
Heat capacity at 298.15 K (cal/mol K): 34.138
Atomization energy at 0 K (kcal/mol): -1737.4406441101
Atomization energy at 298.15 K (kcal/mol): -1747.393564359
Atomization enthalpy at 298.15 K (kcal/mol): -1757.468848863
Atomization free energy at 298.15 K (kcal/mol): -1616.24355585