Molecule SMILES: N=C1OCC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.42147, 1.35314, 1.00962
Dipole moment mu (Debye): 2.545
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1106.188
Zero-point vibrational energy (Hartree): 0.115065
Internal energy at 0 K (Hartree): -453.988564
Internal energy at 298.15 K (Hartree): -453.981105
Enthalpy at 298.15 K (Hartree): -453.980161
Free energy at 298.15 K (Hartree): -454.020835
Heat capacity at 298.15 K (cal/mol K): 28.165
Atomization energy at 0 K (kcal/mol): -1541.278820674
Atomization energy at 298.15 K (kcal/mol): -1549.929659748
Atomization enthalpy at 298.15 K (kcal/mol): -1558.226583746
Atomization free energy at 298.15 K (kcal/mol): -1438.14395147