Molecule SMILES: CC1N2CC1(C)OCC2
Rotational constants A, B, C (GHz): 2.33613, 1.82001, 1.30835
Dipole moment mu (Debye): 0.2146
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1079.2804
Zero-point vibrational energy (Hartree): 0.195023
Internal energy at 0 K (Hartree): -404.320149
Internal energy at 298.15 K (Hartree): -404.311609
Enthalpy at 298.15 K (Hartree): -404.310665
Free energy at 298.15 K (Hartree): -404.352492
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -2033.6035568041
Atomization energy at 298.15 K (kcal/mol): -2047.797182875
Atomization enthalpy at 298.15 K (kcal/mol): -2060.245078908
Atomization free energy at 298.15 K (kcal/mol): -1884.279632637