Molecule SMILES: CC1C2CC3C(CO2)N13
Rotational constants A, B, C (GHz): 2.68905, 1.80572, 1.62318
Dipole moment mu (Debye): 0.7503
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 951.0981
Zero-point vibrational energy (Hartree): 0.174143
Internal energy at 0 K (Hartree): -403.14251
Internal energy at 298.15 K (Hartree): -403.135309
Enthalpy at 298.15 K (Hartree): -403.134364
Free energy at 298.15 K (Hartree): -403.173773
Heat capacity at 298.15 K (cal/mol K): 29.477
Atomization energy at 0 K (kcal/mol): -1922.4761054671
Atomization energy at 298.15 K (kcal/mol): -1935.7328606011
Atomization enthalpy at 298.15 K (kcal/mol): -1946.994137115
Atomization free energy at 298.15 K (kcal/mol): -1785.8454333521