Molecule SMILES: CCCC(C)N=COC
Rotational constants A, B, C (GHz): 2.08468, 0.7845, 0.60094
Dipole moment mu (Debye): 2.7684
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1963.4177
Zero-point vibrational energy (Hartree): 0.214108
Internal energy at 0 K (Hartree): -405.555827
Internal energy at 298.15 K (Hartree): -405.544064
Enthalpy at 298.15 K (Hartree): -405.54312
Free energy at 298.15 K (Hartree): -405.594243
Heat capacity at 298.15 K (cal/mol K): 40.649
Atomization energy at 0 K (kcal/mol): -2181.1510029921
Atomization energy at 298.15 K (kcal/mol): -2195.0992730441
Atomization enthalpy at 298.15 K (kcal/mol): -2208.733161087
Atomization free energy at 298.15 K (kcal/mol): -2022.2669792101