Molecule SMILES: CC1(CCO)CN2CC12
Rotational constants A, B, C (GHz): 3.51673, 0.93891, 0.86608
Dipole moment mu (Debye): 2.5773
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1423.2686
Zero-point vibrational energy (Hartree): 0.19362
Internal energy at 0 K (Hartree): -404.294029
Internal energy at 298.15 K (Hartree): -404.284564
Enthalpy at 298.15 K (Hartree): -404.28362
Free energy at 298.15 K (Hartree): -404.328197
Heat capacity at 298.15 K (cal/mol K): 35.99
Atomization energy at 0 K (kcal/mol): -2017.2130217241
Atomization energy at 298.15 K (kcal/mol): -2030.82620197
Atomization enthalpy at 298.15 K (kcal/mol): -2043.274098003
Atomization free energy at 298.15 K (kcal/mol): -1869.034301482