Molecule SMILES: CN1C2CC3(C)OC3C12
Rotational constants A, B, C (GHz): 3.24636, 1.42256, 1.32722
Dipole moment mu (Debye): 1.9691
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1068.2741
Zero-point vibrational energy (Hartree): 0.170541
Internal energy at 0 K (Hartree): -403.106194
Internal energy at 298.15 K (Hartree): -403.097811
Enthalpy at 298.15 K (Hartree): -403.096867
Free energy at 298.15 K (Hartree): -403.138811
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1899.6874886231
Atomization energy at 298.15 K (kcal/mol): -1912.202528119
Atomization enthalpy at 298.15 K (kcal/mol): -1923.464432142
Atomization free energy at 298.15 K (kcal/mol): -1763.906463694