Molecule SMILES: COc1ccn2c1CC2
Rotational constants A, B, C (GHz): 3.79527, 1.24015, 0.95166
Dipole moment mu (Debye): 1.3051
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.1781
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1232.2945
Zero-point vibrational energy (Hartree): 0.148776
Internal energy at 0 K (Hartree): -401.932441
Internal energy at 298.15 K (Hartree): -401.924129
Enthalpy at 298.15 K (Hartree): -401.923185
Free energy at 298.15 K (Hartree): -401.967677
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1790.99853726
Atomization energy at 298.15 K (kcal/mol): -1801.7810244071
Atomization enthalpy at 298.15 K (kcal/mol): -1811.85693642
Atomization free energy at 298.15 K (kcal/mol): -1670.2319201741