Molecule SMILES: CN1C2C3C1C(O)C23C
Rotational constants A, B, C (GHz): 2.40163, 1.73193, 1.39658
Dipole moment mu (Debye): 1.4223
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.1956
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1038.2976
Zero-point vibrational energy (Hartree): 0.169957
Internal energy at 0 K (Hartree): -403.077356
Internal energy at 298.15 K (Hartree): -403.068642
Enthalpy at 298.15 K (Hartree): -403.067698
Free energy at 298.15 K (Hartree): -403.11002
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1881.591384081
Atomization energy at 298.15 K (kcal/mol): -1893.8987180981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.160622121
Atomization free energy at 298.15 K (kcal/mol): -1745.8398520751