Molecule SMILES: N=C1NC(=O)C=CCO1
Rotational constants A, B, C (GHz): 2.41986, 1.75372, 1.06855
Dipole moment mu (Debye): 4.276
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1062.5501
Zero-point vibrational energy (Hartree): 0.115
Internal energy at 0 K (Hartree): -453.988225
Internal energy at 298.15 K (Hartree): -453.98076
Enthalpy at 298.15 K (Hartree): -453.979816
Free energy at 298.15 K (Hartree): -454.02065
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1541.066095123
Atomization energy at 298.15 K (kcal/mol): -1549.713169143
Atomization enthalpy at 298.15 K (kcal/mol): -1558.010093141
Atomization free energy at 298.15 K (kcal/mol): -1438.027862305