Molecule SMILES: COC1(C)CN2CC12
Rotational constants A, B, C (GHz): 3.54138, 1.75387, 1.54078
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 920.4676
Zero-point vibrational energy (Hartree): 0.164557
Internal energy at 0 K (Hartree): -365.005163
Internal energy at 298.15 K (Hartree): -364.997048
Enthalpy at 298.15 K (Hartree): -364.996104
Free energy at 298.15 K (Hartree): -365.037262
Heat capacity at 298.15 K (cal/mol K): 30.857
Atomization energy at 0 K (kcal/mol): -1740.137677792
Atomization energy at 298.15 K (kcal/mol): -1751.931709447
Atomization enthalpy at 298.15 K (kcal/mol): -1762.601244974
Atomization free energy at 298.15 K (kcal/mol): -1613.158721606