Molecule SMILES: CC12CC(CO)=CC1N2
Rotational constants A, B, C (GHz): 4.10493, 0.99786, 0.8871
Dipole moment mu (Debye): 2.9688
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1356.7109
Zero-point vibrational energy (Hartree): 0.170813
Internal energy at 0 K (Hartree): -403.133842
Internal energy at 298.15 K (Hartree): -403.124827
Enthalpy at 298.15 K (Hartree): -403.123883
Free energy at 298.15 K (Hartree): -403.167531
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1917.0368574551
Atomization energy at 298.15 K (kcal/mol): -1929.155311263
Atomization enthalpy at 298.15 K (kcal/mol): -1940.417215286
Atomization free energy at 298.15 K (kcal/mol): -1781.9285221741