Molecule SMILES: CC1C2C3CC(C2O)N13
Rotational constants A, B, C (GHz): 2.44198, 1.93112, 1.34801
Dipole moment mu (Debye): 1.7867
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1013.0645
Zero-point vibrational energy (Hartree): 0.17294
Internal energy at 0 K (Hartree): -403.092331
Internal energy at 298.15 K (Hartree): -403.084827
Enthalpy at 298.15 K (Hartree): -403.083883
Free energy at 298.15 K (Hartree): -403.123722
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1890.9883313561
Atomization energy at 298.15 K (kcal/mol): -1904.0549512631
Atomization enthalpy at 298.15 K (kcal/mol): -1915.316855286
Atomization free energy at 298.15 K (kcal/mol): -1754.4379803931