Molecule SMILES: C1C2C=CCOCCN12
Rotational constants A, B, C (GHz): 2.39448, 1.73331, 1.22763
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1067.7071
Zero-point vibrational energy (Hartree): 0.173108
Internal energy at 0 K (Hartree): -403.093429
Internal energy at 298.15 K (Hartree): -403.085551
Enthalpy at 298.15 K (Hartree): -403.084607
Free energy at 298.15 K (Hartree): -403.12564
Heat capacity at 298.15 K (cal/mol K): 31.196
Atomization energy at 0 K (kcal/mol): -1891.6773362381
Atomization energy at 298.15 K (kcal/mol): -1904.5092677791
Atomization enthalpy at 298.15 K (kcal/mol): -1915.771171802
Atomization free energy at 298.15 K (kcal/mol): -1755.641542655