Molecule SMILES: CCN=COCC(C)C
Rotational constants A, B, C (GHz): 4.60072, 0.55495, 0.51952
Dipole moment mu (Debye): 2.6232
Isotropic polarizability alpha (Bohr^3): 91.6
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 2250.8991
Zero-point vibrational energy (Hartree): 0.21437
Internal energy at 0 K (Hartree): -405.555722
Internal energy at 298.15 K (Hartree): -405.544177
Enthalpy at 298.15 K (Hartree): -405.543233
Free energy at 298.15 K (Hartree): -405.594258
Heat capacity at 298.15 K (cal/mol K): 40.542
Atomization energy at 0 K (kcal/mol): -2181.085114547
Atomization energy at 298.15 K (kcal/mol): -2195.170181561
Atomization enthalpy at 298.15 K (kcal/mol): -2208.804069604
Atomization free energy at 298.15 K (kcal/mol): -2022.276391845