Molecule SMILES: CN1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.89601, 2.81085, 2.24346
Dipole moment mu (Debye): 2.2621
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 660.9111
Zero-point vibrational energy (Hartree): 0.136746
Internal energy at 0 K (Hartree): -325.718074
Internal energy at 298.15 K (Hartree): -325.711226
Enthalpy at 298.15 K (Hartree): -325.710282
Free energy at 298.15 K (Hartree): -325.74846
Heat capacity at 298.15 K (cal/mol K): 25.937
Atomization energy at 0 K (kcal/mol): -1464.177417353
Atomization energy at 298.15 K (kcal/mol): -1474.10021717
Atomization enthalpy at 298.15 K (kcal/mol): -1482.991392191
Atomization free energy at 298.15 K (kcal/mol): -1358.621618427