Molecule SMILES: C1CC2(CC3NC23)O1
Rotational constants A, B, C (GHz): 4.82435, 1.69592, 1.58196
Dipole moment mu (Debye): 0.8365
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 857.6928
Zero-point vibrational energy (Hartree): 0.14321
Internal energy at 0 K (Hartree): -363.79328
Internal energy at 298.15 K (Hartree): -363.786489
Enthalpy at 298.15 K (Hartree): -363.785545
Free energy at 298.15 K (Hartree): -363.824399
Heat capacity at 298.15 K (cal/mol K): 26.358
Atomization energy at 0 K (kcal/mol): -1607.521808259
Atomization energy at 298.15 K (kcal/mol): -1618.3695563421
Atomization enthalpy at 298.15 K (kcal/mol): -1627.853099859
Atomization free energy at 298.15 K (kcal/mol): -1493.2988550251