Molecule SMILES: CC(C)N=COC(=O)C
Rotational constants A, B, C (GHz): 4.43573, 0.61804, 0.61694
Dipole moment mu (Debye): 0.4846
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1935.6131
Zero-point vibrational energy (Hartree): 0.166931
Internal energy at 0 K (Hartree): -440.333789
Internal energy at 298.15 K (Hartree): -440.322977
Enthalpy at 298.15 K (Hartree): -440.322033
Free energy at 298.15 K (Hartree): -440.371056
Heat capacity at 298.15 K (cal/mol K): 37.299
Atomization energy at 0 K (kcal/mol): -1905.8295467151
Atomization energy at 298.15 K (kcal/mol): -1916.819739341
Atomization enthalpy at 298.15 K (kcal/mol): -1928.081643364
Atomization free energy at 298.15 K (kcal/mol): -1772.710414964