Molecule SMILES: C1CN(C=C1CO)C=O
Rotational constants A, B, C (GHz): 2.79282, 1.07809, 0.7897
Dipole moment mu (Debye): 5.2544
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1403.9023
Zero-point vibrational energy (Hartree): 0.147497
Internal energy at 0 K (Hartree): -439.114405
Internal energy at 298.15 K (Hartree): -439.105117
Enthalpy at 298.15 K (Hartree): -439.104173
Free energy at 298.15 K (Hartree): -439.149848
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1768.506732173
Atomization energy at 298.15 K (kcal/mol): -1778.6761430271
Atomization enthalpy at 298.15 K (kcal/mol): -1788.75205504
Atomization free energy at 298.15 K (kcal/mol): -1647.6139857781