Molecule SMILES: ON=C(CC=O)C1CN1
Rotational constants A, B, C (GHz): 2.02442, 1.39551, 0.94964
Dipole moment mu (Debye): 2.9974
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1235.7793
Zero-point vibrational energy (Hartree): 0.134525
Internal energy at 0 K (Hartree): -455.076817
Internal energy at 298.15 K (Hartree): -455.067674
Enthalpy at 298.15 K (Hartree): -455.06673
Free energy at 298.15 K (Hartree): -455.111383
Heat capacity at 298.15 K (cal/mol K): 32.739
Atomization energy at 0 K (kcal/mol): -1596.3157525371
Atomization energy at 298.15 K (kcal/mol): -1605.686971943
Atomization enthalpy at 298.15 K (kcal/mol): -1615.169887951
Atomization free energy at 298.15 K (kcal/mol): -1481.250054716