Molecule SMILES: CC1C2C3CC2(C=O)N13
Rotational constants A, B, C (GHz): 2.73737, 1.58563, 1.1731
Dipole moment mu (Debye): 2.3246
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1078.6249
Zero-point vibrational energy (Hartree): 0.146575
Internal energy at 0 K (Hartree): -401.857596
Internal energy at 298.15 K (Hartree): -401.849572
Enthalpy at 298.15 K (Hartree): -401.848627
Free energy at 298.15 K (Hartree): -401.89046
Heat capacity at 298.15 K (cal/mol K): 30.355
Atomization energy at 0 K (kcal/mol): -1744.0326261551
Atomization energy at 298.15 K (kcal/mol): -1754.9958358941
Atomization enthalpy at 298.15 K (kcal/mol): -1765.071120398
Atomization free energy at 298.15 K (kcal/mol): -1621.7775577211