Molecule SMILES: CC1(CN1CCO)C
Rotational constants A, B, C (GHz): 4.03261, 1.14774, 1.06441
Dipole moment mu (Debye): 2.0566
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1215.7246
Zero-point vibrational energy (Hartree): 0.18677
Internal energy at 0 K (Hartree): -366.234769
Internal energy at 298.15 K (Hartree): -366.225177
Enthalpy at 298.15 K (Hartree): -366.224233
Free energy at 298.15 K (Hartree): -366.26932
Heat capacity at 298.15 K (cal/mol K): 35.175
Atomization energy at 0 K (kcal/mol): -1883.874889332
Atomization energy at 298.15 K (kcal/mol): -1896.519195682
Atomization enthalpy at 298.15 K (kcal/mol): -1908.374723219
Atomization free energy at 298.15 K (kcal/mol): -1745.063623442