Molecule SMILES: CC1C2CN1C21COC1
Rotational constants A, B, C (GHz): 4.07066, 1.22732, 1.08007
Dipole moment mu (Debye): 2.6088
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1169.5552
Zero-point vibrational energy (Hartree): 0.171402
Internal energy at 0 K (Hartree): -403.042848
Internal energy at 298.15 K (Hartree): -403.034855
Enthalpy at 298.15 K (Hartree): -403.033911
Free energy at 298.15 K (Hartree): -403.075293
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1859.937303509
Atomization energy at 298.15 K (kcal/mol): -1872.6970715151
Atomization enthalpy at 298.15 K (kcal/mol): -1883.958975538
Atomization free energy at 298.15 K (kcal/mol): -1724.048347032