Molecule SMILES: CCCCOCC1CN1
Rotational constants A, B, C (GHz): 7.03253, 0.46465, 0.45144
Dipole moment mu (Debye): 2.4668
Isotropic polarizability alpha (Bohr^3): 88.34
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 2507.5256
Zero-point vibrational energy (Hartree): 0.216229
Internal energy at 0 K (Hartree): -405.51623
Internal energy at 298.15 K (Hartree): -405.505325
Enthalpy at 298.15 K (Hartree): -405.504381
Free energy at 298.15 K (Hartree): -405.554072
Heat capacity at 298.15 K (cal/mol K): 38.095
Atomization energy at 0 K (kcal/mol): -2156.3035291191
Atomization energy at 298.15 K (kcal/mol): -2170.7902018931
Atomization enthalpy at 298.15 K (kcal/mol): -2184.424089936
Atomization free energy at 298.15 K (kcal/mol): -1997.059315171