Molecule SMILES: CN1C2C(O)C=CC12C
Rotational constants A, B, C (GHz): 2.60239, 1.53505, 1.30681
Dipole moment mu (Debye): 2.2828
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1079.9748
Zero-point vibrational energy (Hartree): 0.169802
Internal energy at 0 K (Hartree): -403.12005
Internal energy at 298.15 K (Hartree): -403.110995
Enthalpy at 298.15 K (Hartree): -403.110051
Free energy at 298.15 K (Hartree): -403.153029
Heat capacity at 298.15 K (cal/mol K): 34.844
Atomization energy at 0 K (kcal/mol): -1908.382253327
Atomization energy at 298.15 K (kcal/mol): -1920.475606775
Atomization enthalpy at 298.15 K (kcal/mol): -1931.737510798
Atomization free energy at 298.15 K (kcal/mol): -1772.828386656