Molecule SMILES: CC12C3C(O)C(C1O)N23
Rotational constants A, B, C (GHz): 2.50698, 1.73288, 1.40164
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0471
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 992.033
Zero-point vibrational energy (Hartree): 0.148072
Internal energy at 0 K (Hartree): -439.03154
Internal energy at 298.15 K (Hartree): -439.023589
Enthalpy at 298.15 K (Hartree): -439.022645
Free energy at 298.15 K (Hartree): -439.063494
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1716.5081988881
Atomization energy at 298.15 K (kcal/mol): -1727.5165892751
Atomization enthalpy at 298.15 K (kcal/mol): -1737.5925012881
Atomization free energy at 298.15 K (kcal/mol): -1593.426073592