Molecule SMILES: COC(=N)CCCCO
Rotational constants A, B, C (GHz): 6.92945, 0.47403, 0.44986
Dipole moment mu (Debye): 1.375
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 2396.4426
Zero-point vibrational energy (Hartree): 0.192491
Internal energy at 0 K (Hartree): -441.490042
Internal energy at 298.15 K (Hartree): -441.478908
Enthalpy at 298.15 K (Hartree): -441.477964
Free energy at 298.15 K (Hartree): -441.527609
Heat capacity at 298.15 K (cal/mol K): 38.407
Atomization energy at 0 K (kcal/mol): -2003.5370905781
Atomization energy at 298.15 K (kcal/mol): -2016.102330794
Atomization enthalpy at 298.15 K (kcal/mol): -2028.550226827
Atomization free energy at 298.15 K (kcal/mol): -1857.235249755