Molecule SMILES: Cn1cnc(n1)OC
Rotational constants A, B, C (GHz): 6.98535, 1.35918, 1.15435
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1017.8932
Zero-point vibrational energy (Hartree): 0.120156
Internal energy at 0 K (Hartree): -395.999866
Internal energy at 298.15 K (Hartree): -395.992138
Enthalpy at 298.15 K (Hartree): -395.991193
Free energy at 298.15 K (Hartree): -396.032311
Heat capacity at 298.15 K (cal/mol K): 26.641
Atomization energy at 0 K (kcal/mol): -1439.948039845
Atomization energy at 298.15 K (kcal/mol): -1448.429451489
Atomization enthalpy at 298.15 K (kcal/mol): -1456.726375487
Atomization free energy at 298.15 K (kcal/mol): -1339.311911479