Molecule SMILES: CCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.9744, 1.49427, 1.26694
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1025.469
Zero-point vibrational energy (Hartree): 0.16524
Internal energy at 0 K (Hartree): -365.016615
Internal energy at 298.15 K (Hartree): -365.008283
Enthalpy at 298.15 K (Hartree): -365.007338
Free energy at 298.15 K (Hartree): -365.049508
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1747.3239108601
Atomization energy at 298.15 K (kcal/mol): -1758.9817730621
Atomization enthalpy at 298.15 K (kcal/mol): -1769.65068108
Atomization free energy at 298.15 K (kcal/mol): -1620.84319682