Molecule SMILES: CCC1CN1CCOC
Rotational constants A, B, C (GHz): 4.30603, 0.66458, 0.64021
Dipole moment mu (Debye): 0.7998
Isotropic polarizability alpha (Bohr^3): 88.12
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1904.09
Zero-point vibrational energy (Hartree): 0.215449
Internal energy at 0 K (Hartree): -405.50753
Internal energy at 298.15 K (Hartree): -405.496601
Enthalpy at 298.15 K (Hartree): -405.495657
Free energy at 298.15 K (Hartree): -405.544821
Heat capacity at 298.15 K (cal/mol K): 38.665
Atomization energy at 0 K (kcal/mol): -2150.844200819
Atomization energy at 298.15 K (kcal/mol): -2165.3158133771
Atomization enthalpy at 298.15 K (kcal/mol): -2178.94970142
Atomization free energy at 298.15 K (kcal/mol): -1991.254229412