Molecule SMILES: COC(=N)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.05417, 1.1202, 0.86169
Dipole moment mu (Debye): 4.5429
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1288.0161
Zero-point vibrational energy (Hartree): 0.110375
Internal energy at 0 K (Hartree): -491.11622
Internal energy at 298.15 K (Hartree): -491.106887
Enthalpy at 298.15 K (Hartree): -491.105943
Free energy at 298.15 K (Hartree): -491.151157
Heat capacity at 298.15 K (cal/mol K): 31.598
Atomization energy at 0 K (kcal/mol): -1484.708256815
Atomization energy at 298.15 K (kcal/mol): -1492.182516514
Atomization enthalpy at 298.15 K (kcal/mol): -1500.4794405121
Atomization free energy at 298.15 K (kcal/mol): -1382.990302933