Molecule SMILES: N=C1OC(=O)NCC=C1
Rotational constants A, B, C (GHz): 2.25537, 1.92428, 1.11254
Dipole moment mu (Debye): 4.8089
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1038.3224
Zero-point vibrational energy (Hartree): 0.114214
Internal energy at 0 K (Hartree): -453.990118
Internal energy at 298.15 K (Hartree): -453.982319
Enthalpy at 298.15 K (Hartree): -453.981375
Free energy at 298.15 K (Hartree): -454.023627
Heat capacity at 298.15 K (cal/mol K): 28.626
Atomization energy at 0 K (kcal/mol): -1542.25396966
Atomization energy at 298.15 K (kcal/mol): -1550.691455674
Atomization enthalpy at 298.15 K (kcal/mol): -1558.988379672
Atomization free energy at 298.15 K (kcal/mol): -1439.895956598