Molecule SMILES: NC(=O)C(OC=N)C=O
Rotational constants A, B, C (GHz): 2.52193, 1.18591, 0.87395
Dipole moment mu (Debye): 1.7889
Isotropic polarizability alpha (Bohr^3): 65.55
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1273.0802
Zero-point vibrational energy (Hartree): 0.110067
Internal energy at 0 K (Hartree): -491.112341
Internal energy at 298.15 K (Hartree): -491.102888
Enthalpy at 298.15 K (Hartree): -491.101944
Free energy at 298.15 K (Hartree): -491.147568
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1482.2741494041
Atomization energy at 298.15 K (kcal/mol): -1489.673108023
Atomization enthalpy at 298.15 K (kcal/mol): -1497.970032021
Atomization free energy at 298.15 K (kcal/mol): -1380.738173132