Molecule SMILES: CCOC(CC)C1CN1
Rotational constants A, B, C (GHz): 1.68676, 1.24113, 0.76504
Dipole moment mu (Debye): 1.6842
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1584.8049
Zero-point vibrational energy (Hartree): 0.215762
Internal energy at 0 K (Hartree): -405.52082
Internal energy at 298.15 K (Hartree): -405.509929
Enthalpy at 298.15 K (Hartree): -405.508985
Free energy at 298.15 K (Hartree): -405.557516
Heat capacity at 298.15 K (cal/mol K): 39.019
Atomization energy at 0 K (kcal/mol): -2159.1837954291
Atomization energy at 298.15 K (kcal/mol): -2173.679253329
Atomization enthalpy at 298.15 K (kcal/mol): -2187.313141372
Atomization free energy at 298.15 K (kcal/mol): -1999.220456167