Molecule SMILES: CC1C2C(O)C(CO)N12
Rotational constants A, B, C (GHz): 2.12623, 1.45794, 1.26129
Dipole moment mu (Debye): 3.4708
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1127.8285
Zero-point vibrational energy (Hartree): 0.170422
Internal energy at 0 K (Hartree): -440.219219
Internal energy at 298.15 K (Hartree): -440.209885
Enthalpy at 298.15 K (Hartree): -440.208941
Free energy at 298.15 K (Hartree): -440.253198
Heat capacity at 298.15 K (cal/mol K): 35.08
Atomization energy at 0 K (kcal/mol): -1833.9358405851
Atomization energy at 298.15 K (kcal/mol): -1845.853491513
Atomization enthalpy at 298.15 K (kcal/mol): -1857.115395536
Atomization free energy at 298.15 K (kcal/mol): -1698.753459242