Molecule SMILES: O=CCC1NC1CC=O
Rotational constants A, B, C (GHz): 5.65971, 0.60019, 0.57884
Dipole moment mu (Debye): 1.6329
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1838.4498
Zero-point vibrational energy (Hartree): 0.144839
Internal energy at 0 K (Hartree): -439.071537
Internal energy at 298.15 K (Hartree): -439.061785
Enthalpy at 298.15 K (Hartree): -439.060841
Free energy at 298.15 K (Hartree): -439.108534
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1741.606676361
Atomization energy at 298.15 K (kcal/mol): -1751.484923039
Atomization enthalpy at 298.15 K (kcal/mol): -1761.560835052
Atomization free energy at 298.15 K (kcal/mol): -1621.689078952