Molecule SMILES: CCC(C)(C)N=COC
Rotational constants A, B, C (GHz): 3.38176, 0.72725, 0.71352
Dipole moment mu (Debye): 2.6205
Isotropic polarizability alpha (Bohr^3): 91.25
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1783.6089
Zero-point vibrational energy (Hartree): 0.213512
Internal energy at 0 K (Hartree): -405.55173
Internal energy at 298.15 K (Hartree): -405.540024
Enthalpy at 298.15 K (Hartree): -405.53908
Free energy at 298.15 K (Hartree): -405.589293
Heat capacity at 298.15 K (cal/mol K): 41.744
Atomization energy at 0 K (kcal/mol): -2178.5800986191
Atomization energy at 298.15 K (kcal/mol): -2192.5641366841
Atomization enthalpy at 298.15 K (kcal/mol): -2206.198024727
Atomization free energy at 298.15 K (kcal/mol): -2019.1608096601