Molecule SMILES: COC1C2C(C1C)N2C
Rotational constants A, B, C (GHz): 2.71733, 1.23197, 1.03034
Dipole moment mu (Debye): 1.8378
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1282.3843
Zero-point vibrational energy (Hartree): 0.192614
Internal energy at 0 K (Hartree): -404.285547
Internal energy at 298.15 K (Hartree): -404.27586
Enthalpy at 298.15 K (Hartree): -404.274916
Free energy at 298.15 K (Hartree): -404.319768
Heat capacity at 298.15 K (cal/mol K): 36.072
Atomization energy at 0 K (kcal/mol): -2011.8904903861
Atomization energy at 298.15 K (kcal/mol): -2025.3643636341
Atomization enthalpy at 298.15 K (kcal/mol): -2037.812259667
Atomization free energy at 298.15 K (kcal/mol): -1863.745028121