Molecule SMILES: CC1C(O)C2CN12
Rotational constants A, B, C (GHz): 3.40809, 3.21879, 2.20192
Dipole moment mu (Debye): 1.8961
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 661.4908
Zero-point vibrational energy (Hartree): 0.136937
Internal energy at 0 K (Hartree): -325.725274
Internal energy at 298.15 K (Hartree): -325.718383
Enthalpy at 298.15 K (Hartree): -325.717439
Free energy at 298.15 K (Hartree): -325.755702
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1468.6954821531
Atomization energy at 298.15 K (kcal/mol): -1478.5912990831
Atomization enthalpy at 298.15 K (kcal/mol): -1487.482474104
Atomization free energy at 298.15 K (kcal/mol): -1363.166038605