Molecule SMILES: CC1N2C3CC1(O)CC23
Rotational constants A, B, C (GHz): 2.36648, 2.04506, 1.55152
Dipole moment mu (Debye): 2.3189
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 950.4425
Zero-point vibrational energy (Hartree): 0.173068
Internal energy at 0 K (Hartree): -403.146328
Internal energy at 298.15 K (Hartree): -403.138774
Enthalpy at 298.15 K (Hartree): -403.137829
Free energy at 298.15 K (Hartree): -403.177652
Heat capacity at 298.15 K (cal/mol K): 31.366
Atomization energy at 0 K (kcal/mol): -1924.871934829
Atomization energy at 298.15 K (kcal/mol): -1937.9071792861
Atomization enthalpy at 298.15 K (kcal/mol): -1949.1684558
Atomization free energy at 298.15 K (kcal/mol): -1788.2795407631