Molecule SMILES: CCCC1(COC)CN1
Rotational constants A, B, C (GHz): 1.77297, 1.11189, 0.76745
Dipole moment mu (Debye): 0.8327
Isotropic polarizability alpha (Bohr^3): 86.61
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1621.0929
Zero-point vibrational energy (Hartree): 0.215816
Internal energy at 0 K (Hartree): -405.5168
Internal energy at 298.15 K (Hartree): -405.505848
Enthalpy at 298.15 K (Hartree): -405.504904
Free energy at 298.15 K (Hartree): -405.554043
Heat capacity at 298.15 K (cal/mol K): 39.035
Atomization energy at 0 K (kcal/mol): -2156.6612092491
Atomization energy at 298.15 K (kcal/mol): -2171.1183891001
Atomization enthalpy at 298.15 K (kcal/mol): -2184.752277143
Atomization free energy at 298.15 K (kcal/mol): -1997.04111741