Molecule SMILES: C(C1C2COC12)N1CC1
Rotational constants A, B, C (GHz): 3.81949, 1.07023, 1.00349
Dipole moment mu (Debye): 1.3097
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1259.0284
Zero-point vibrational energy (Hartree): 0.171668
Internal energy at 0 K (Hartree): -403.060129
Internal energy at 298.15 K (Hartree): -403.052052
Enthalpy at 298.15 K (Hartree): -403.051108
Free energy at 298.15 K (Hartree): -403.093435
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1870.7812865381
Atomization energy at 298.15 K (kcal/mol): -1883.488343788
Atomization enthalpy at 298.15 K (kcal/mol): -1894.750247811
Atomization free energy at 298.15 K (kcal/mol): -1735.43261531