Molecule SMILES: CC(NC=O)C(N)=O
Rotational constants A, B, C (GHz): 2.94957, 1.71742, 1.21593
Dipole moment mu (Debye): 2.382
Isotropic polarizability alpha (Bohr^3): 62.36
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 983.5233
Zero-point vibrational energy (Hartree): 0.130439
Internal energy at 0 K (Hartree): -417.126672
Internal energy at 298.15 K (Hartree): -417.118032
Enthalpy at 298.15 K (Hartree): -417.117088
Free energy at 298.15 K (Hartree): -417.159982
Heat capacity at 298.15 K (cal/mol K): 30.965
Atomization energy at 0 K (kcal/mol): -1531.44826468
Atomization energy at 298.15 K (kcal/mol): -1540.24594086
Atomization enthalpy at 298.15 K (kcal/mol): -1549.136488372
Atomization free energy at 298.15 K (kcal/mol): -1424.72153396