Molecule SMILES: CC1C2C(O)C(O)CN12
Rotational constants A, B, C (GHz): 2.15246, 1.66205, 1.5223
Dipole moment mu (Debye): 1.2402
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1018.945
Zero-point vibrational energy (Hartree): 0.172048
Internal energy at 0 K (Hartree): -440.256314
Internal energy at 298.15 K (Hartree): -440.247835
Enthalpy at 298.15 K (Hartree): -440.24689
Free energy at 298.15 K (Hartree): -440.28887
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1857.21328694
Atomization energy at 298.15 K (kcal/mol): -1869.667458063
Atomization enthalpy at 298.15 K (kcal/mol): -1880.9287345771
Atomization free energy at 298.15 K (kcal/mol): -1721.13796029