Molecule SMILES: CC1OC=NCC(=O)O1
Rotational constants A, B, C (GHz): 2.347, 1.72705, 1.0882
Dipole moment mu (Debye): 3.6895
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1082.449
Zero-point vibrational energy (Hartree): 0.124425
Internal energy at 0 K (Hartree): -475.061585
Internal energy at 298.15 K (Hartree): -475.053565
Enthalpy at 298.15 K (Hartree): -475.052621
Free energy at 298.15 K (Hartree): -475.094433
Heat capacity at 298.15 K (cal/mol K): 29.519
Atomization energy at 0 K (kcal/mol): -1599.028473944
Atomization energy at 298.15 K (kcal/mol): -1608.2158332131
Atomization enthalpy at 298.15 K (kcal/mol): -1617.105753216
Atomization free energy at 298.15 K (kcal/mol): -1489.622279794