Molecule SMILES: CCOC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.39595, 1.00108, 0.9799
Dipole moment mu (Debye): 1.7174
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1361.8549
Zero-point vibrational energy (Hartree): 0.195163
Internal energy at 0 K (Hartree): -404.327422
Internal energy at 298.15 K (Hartree): -404.318604
Enthalpy at 298.15 K (Hartree): -404.31766
Free energy at 298.15 K (Hartree): -404.36132
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -2038.1674297611
Atomization energy at 298.15 K (kcal/mol): -2052.18660833
Atomization enthalpy at 298.15 K (kcal/mol): -2064.634504363
Atomization free energy at 298.15 K (kcal/mol): -1889.819282089