Molecule SMILES: O=CC1NC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.24106, 0.89324, 0.82271
Dipole moment mu (Debye): 1.7694
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1355.8101
Zero-point vibrational energy (Hartree): 0.12278
Internal energy at 0 K (Hartree): -437.893943
Internal energy at 298.15 K (Hartree): -437.885387
Enthalpy at 298.15 K (Hartree): -437.884443
Free energy at 298.15 K (Hartree): -437.928529
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1630.507462929
Atomization energy at 298.15 K (kcal/mol): -1639.359104883
Atomization enthalpy at 298.15 K (kcal/mol): -1648.249024886
Atomization free energy at 298.15 K (kcal/mol): -1522.4479030931