Molecule SMILES: CC1OCC2(C)NC12
Rotational constants A, B, C (GHz): 4.12771, 1.72202, 1.43495
Dipole moment mu (Debye): 2.8572
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 940.5235
Zero-point vibrational energy (Hartree): 0.165913
Internal energy at 0 K (Hartree): -365.051879
Internal energy at 298.15 K (Hartree): -365.044039
Enthalpy at 298.15 K (Hartree): -365.043095
Free energy at 298.15 K (Hartree): -365.083541
Heat capacity at 298.15 K (cal/mol K): 30.187
Atomization energy at 0 K (kcal/mol): -1769.452388236
Atomization energy at 298.15 K (kcal/mol): -1781.418984866
Atomization enthalpy at 298.15 K (kcal/mol): -1792.088520393
Atomization free energy at 298.15 K (kcal/mol): -1642.199210617