Molecule SMILES: C1C=CCN(C1=O)C=O
Rotational constants A, B, C (GHz): 3.03664, 1.45528, 0.9957
Dipole moment mu (Debye): 5.8152
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1127.0452
Zero-point vibrational energy (Hartree): 0.124562
Internal energy at 0 K (Hartree): -437.941092
Internal energy at 298.15 K (Hartree): -437.932856
Enthalpy at 298.15 K (Hartree): -437.931912
Free energy at 298.15 K (Hartree): -437.975695
Heat capacity at 298.15 K (cal/mol K): 29.177
Atomization energy at 0 K (kcal/mol): -1660.0938847701
Atomization energy at 298.15 K (kcal/mol): -1669.146329604
Atomization enthalpy at 298.15 K (kcal/mol): -1678.036249607
Atomization free energy at 298.15 K (kcal/mol): -1552.044992587