Molecule SMILES: CCOC1=NCCCC1
Rotational constants A, B, C (GHz): 4.1243, 0.89181, 0.76258
Dipole moment mu (Debye): 0.8684
Isotropic polarizability alpha (Bohr^3): 85.38
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1569.4781
Zero-point vibrational energy (Hartree): 0.195532
Internal energy at 0 K (Hartree): -404.384289
Internal energy at 298.15 K (Hartree): -404.375062
Enthalpy at 298.15 K (Hartree): -404.374118
Free energy at 298.15 K (Hartree): -404.418716
Heat capacity at 298.15 K (cal/mol K): 34.466
Atomization energy at 0 K (kcal/mol): -2073.851984064
Atomization energy at 298.15 K (kcal/mol): -2087.614511452
Atomization enthalpy at 298.15 K (kcal/mol): -2100.062407485
Atomization free energy at 298.15 K (kcal/mol): -1925.835788653