Molecule SMILES: Cn1c(ccn1)COC
Rotational constants A, B, C (GHz): 3.43073, 1.09692, 0.87911
Dipole moment mu (Debye): 3.1677
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1340.6034
Zero-point vibrational energy (Hartree): 0.15982
Internal energy at 0 K (Hartree): -419.21619
Internal energy at 298.15 K (Hartree): -419.206945
Enthalpy at 298.15 K (Hartree): -419.206001
Free energy at 298.15 K (Hartree): -419.250925
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1820.1067972431
Atomization energy at 298.15 K (kcal/mol): -1831.1917437281
Atomization enthalpy at 298.15 K (kcal/mol): -1841.860651746
Atomization free energy at 298.15 K (kcal/mol): -1692.032210343