Molecule SMILES: CC1C2C(O)CN12
Rotational constants A, B, C (GHz): 3.86128, 2.7671, 2.21176
Dipole moment mu (Debye): 1.7535
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 668.0743
Zero-point vibrational energy (Hartree): 0.137174
Internal energy at 0 K (Hartree): -325.722723
Internal energy at 298.15 K (Hartree): -325.715923
Enthalpy at 298.15 K (Hartree): -325.714979
Free energy at 298.15 K (Hartree): -325.75301
Heat capacity at 298.15 K (cal/mol K): 25.902
Atomization energy at 0 K (kcal/mol): -1467.094706694
Atomization energy at 298.15 K (kcal/mol): -1477.047626943
Atomization enthalpy at 298.15 K (kcal/mol): -1485.938801964
Atomization free energy at 298.15 K (kcal/mol): -1361.4767843771