Molecule SMILES: O=CC12CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 3.44976, 1.59462, 1.34069
Dipole moment mu (Debye): 3.0167
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 951.4653
Zero-point vibrational energy (Hartree): 0.125004
Internal energy at 0 K (Hartree): -400.711297
Internal energy at 298.15 K (Hartree): -400.704372
Enthalpy at 298.15 K (Hartree): -400.703428
Free energy at 298.15 K (Hartree): -400.742739
Heat capacity at 298.15 K (cal/mol K): 27.259
Atomization energy at 0 K (kcal/mol): -1652.5713068781
Atomization energy at 298.15 K (kcal/mol): -1662.4470435201
Atomization enthalpy at 298.15 K (kcal/mol): -1671.336963523
Atomization free energy at 298.15 K (kcal/mol): -1542.794882418