Molecule SMILES: CC1CC2(CCO)CN12
Rotational constants A, B, C (GHz): 4.86907, 0.77762, 0.7425
Dipole moment mu (Debye): 2.7669
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1607.4379
Zero-point vibrational energy (Hartree): 0.193386
Internal energy at 0 K (Hartree): -404.302776
Internal energy at 298.15 K (Hartree): -404.293036
Enthalpy at 298.15 K (Hartree): -404.292091
Free energy at 298.15 K (Hartree): -404.337738
Heat capacity at 298.15 K (cal/mol K): 36.218
Atomization energy at 0 K (kcal/mol): -2022.7018429471
Atomization energy at 298.15 K (kcal/mol): -2036.1424582181
Atomization enthalpy at 298.15 K (kcal/mol): -2048.589726742
Atomization free energy at 298.15 K (kcal/mol): -1875.0213648511