Molecule SMILES: CC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 3.19415, 1.88025, 1.55483
Dipole moment mu (Debye): 2.6691
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 908.7944
Zero-point vibrational energy (Hartree): 0.165774
Internal energy at 0 K (Hartree): -365.021438
Internal energy at 298.15 K (Hartree): -365.013409
Enthalpy at 298.15 K (Hartree): -365.012465
Free energy at 298.15 K (Hartree): -365.053901
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1750.350386767
Atomization energy at 298.15 K (kcal/mol): -1762.1983841961
Atomization enthalpy at 298.15 K (kcal/mol): -1772.867919723
Atomization free energy at 298.15 K (kcal/mol): -1623.599843857