Molecule SMILES: CCC1C2C(CN12)OC
Rotational constants A, B, C (GHz): 4.00561, 0.88334, 0.85088
Dipole moment mu (Debye): 2.2683
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1494.2916
Zero-point vibrational energy (Hartree): 0.193234
Internal energy at 0 K (Hartree): -404.288436
Internal energy at 298.15 K (Hartree): -404.278886
Enthalpy at 298.15 K (Hartree): -404.277941
Free energy at 298.15 K (Hartree): -404.323129
Heat capacity at 298.15 K (cal/mol K): 35.337
Atomization energy at 0 K (kcal/mol): -2013.7033638871
Atomization energy at 298.15 K (kcal/mol): -2027.2632058681
Atomization enthalpy at 298.15 K (kcal/mol): -2039.710474392
Atomization free energy at 298.15 K (kcal/mol): -1865.8540858701