Molecule SMILES: C1CN1C(=O)CNC=O
Rotational constants A, B, C (GHz): 2.74818, 1.23944, 1.03442
Dipole moment mu (Debye): 1.8428
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1187.535
Zero-point vibrational energy (Hartree): 0.135726
Internal energy at 0 K (Hartree): -455.164875
Internal energy at 298.15 K (Hartree): -455.155787
Enthalpy at 298.15 K (Hartree): -455.154843
Free energy at 298.15 K (Hartree): -455.199945
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1651.572940059
Atomization energy at 298.15 K (kcal/mol): -1660.97867246
Atomization enthalpy at 298.15 K (kcal/mol): -1670.461588468
Atomization free energy at 298.15 K (kcal/mol): -1536.823506774