Molecule SMILES: CC1C2C(O)C2C2CN12
Rotational constants A, B, C (GHz): 2.16787, 1.88496, 1.55229
Dipole moment mu (Debye): 2.3128
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 988.3146
Zero-point vibrational energy (Hartree): 0.172547
Internal energy at 0 K (Hartree): -403.099237
Internal energy at 298.15 K (Hartree): -403.091333
Enthalpy at 298.15 K (Hartree): -403.090389
Free energy at 298.15 K (Hartree): -403.131055
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1895.3219085101
Atomization energy at 298.15 K (kcal/mol): -1908.1375248171
Atomization enthalpy at 298.15 K (kcal/mol): -1919.39942884
Atomization free energy at 298.15 K (kcal/mol): -1759.03950389