Molecule SMILES: CC1CN(C=O)C1=O
Rotational constants A, B, C (GHz): 4.09558, 1.50964, 1.18712
Dipole moment mu (Debye): 5.7018
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 993.299
Zero-point vibrational energy (Hartree): 0.118111
Internal energy at 0 K (Hartree): -399.844672
Internal energy at 298.15 K (Hartree): -399.836729
Enthalpy at 298.15 K (Hartree): -399.835785
Free energy at 298.15 K (Hartree): -399.877417
Heat capacity at 298.15 K (cal/mol K): 27.556
Atomization energy at 0 K (kcal/mol): -1503.437517938
Atomization energy at 298.15 K (kcal/mol): -1511.784642656
Atomization enthalpy at 298.15 K (kcal/mol): -1520.082194163
Atomization free energy at 298.15 K (kcal/mol): -1403.349832438