Molecule SMILES: C1CN2C1CC21COC1
Rotational constants A, B, C (GHz): 3.8232, 1.27057, 1.15599
Dipole moment mu (Debye): 2.5371
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1123.1254
Zero-point vibrational energy (Hartree): 0.172193
Internal energy at 0 K (Hartree): -403.075876
Internal energy at 298.15 K (Hartree): -403.0681
Enthalpy at 298.15 K (Hartree): -403.067156
Free energy at 298.15 K (Hartree): -403.108779
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1880.662670761
Atomization energy at 298.15 K (kcal/mol): -1893.5586082201
Atomization enthalpy at 298.15 K (kcal/mol): -1904.820512243
Atomization free energy at 298.15 K (kcal/mol): -1745.0611134061