Molecule SMILES: CC(C)OC=NCC=O
Rotational constants A, B, C (GHz): 5.17623, 0.53404, 0.50941
Dipole moment mu (Debye): 4.4728
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 2167.007
Zero-point vibrational energy (Hartree): 0.166341
Internal energy at 0 K (Hartree): -440.296221
Internal energy at 298.15 K (Hartree): -440.285374
Enthalpy at 298.15 K (Hartree): -440.28443
Free energy at 298.15 K (Hartree): -440.334213
Heat capacity at 298.15 K (cal/mol K): 36.975
Atomization energy at 0 K (kcal/mol): -1882.255288603
Atomization energy at 298.15 K (kcal/mol): -1893.223518414
Atomization enthalpy at 298.15 K (kcal/mol): -1904.485422437
Atomization free energy at 298.15 K (kcal/mol): -1749.591100877