Molecule SMILES: CC1NC(=O)C(=O)C=C1
Rotational constants A, B, C (GHz): 2.81259, 1.44853, 1.01502
Dipole moment mu (Debye): 6.8144
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1139.9793
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -437.944964
Internal energy at 298.15 K (Hartree): -437.936875
Enthalpy at 298.15 K (Hartree): -437.935931
Free energy at 298.15 K (Hartree): -437.978092
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1662.5235996181
Atomization energy at 298.15 K (kcal/mol): -1671.668288275
Atomization enthalpy at 298.15 K (kcal/mol): -1680.558208278
Atomization free energy at 298.15 K (kcal/mol): -1553.54913166