Molecule SMILES: CCC(=NCC)OCC
Rotational constants A, B, C (GHz): 1.8078, 1.02563, 0.70401
Dipole moment mu (Debye): 0.699
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1742.2481
Zero-point vibrational energy (Hartree): 0.214803
Internal energy at 0 K (Hartree): -405.569228
Internal energy at 298.15 K (Hartree): -405.557609
Enthalpy at 298.15 K (Hartree): -405.556665
Free energy at 298.15 K (Hartree): -405.608125
Heat capacity at 298.15 K (cal/mol K): 40.446
Atomization energy at 0 K (kcal/mol): -2189.5602511011
Atomization energy at 298.15 K (kcal/mol): -2203.5988824491
Atomization enthalpy at 298.15 K (kcal/mol): -2217.232770492
Atomization free energy at 298.15 K (kcal/mol): -2030.978059148