Molecule SMILES: CN1C2C3CC3(O)C12
Rotational constants A, B, C (GHz): 3.51299, 2.16417, 1.70996
Dipole moment mu (Debye): 1.7717
Isotropic polarizability alpha (Bohr^3): 67.82
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 809.9354
Zero-point vibrational energy (Hartree): 0.141899
Internal energy at 0 K (Hartree): -363.786132
Internal energy at 298.15 K (Hartree): -363.77881
Enthalpy at 298.15 K (Hartree): -363.777866
Free energy at 298.15 K (Hartree): -363.817177
Heat capacity at 298.15 K (cal/mol K): 28.599
Atomization energy at 0 K (kcal/mol): -1603.036373927
Atomization energy at 298.15 K (kcal/mol): -1613.5509147311
Atomization enthalpy at 298.15 K (kcal/mol): -1623.034458248
Atomization free energy at 298.15 K (kcal/mol): -1488.766985027