Molecule SMILES: NC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 4.20772, 1.7158, 1.33431
Dipole moment mu (Debye): 2.0915
Isotropic polarizability alpha (Bohr^3): 57.99
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 875.2502
Zero-point vibrational energy (Hartree): 0.109159
Internal energy at 0 K (Hartree): -415.906819
Internal energy at 298.15 K (Hartree): -415.899686
Enthalpy at 298.15 K (Hartree): -415.898742
Free energy at 298.15 K (Hartree): -415.938911
Heat capacity at 298.15 K (cal/mol K): 25.707
Atomization energy at 0 K (kcal/mol): -1393.831148417
Atomization energy at 298.15 K (kcal/mol): -1401.797375172
Atomization enthalpy at 298.15 K (kcal/mol): -1409.501930674
Atomization free energy at 298.15 K (kcal/mol): -1299.711073507