Molecule SMILES: CCc1cc(ccn1)C
Rotational constants A, B, C (GHz): 3.21378, 1.12038, 0.88961
Dipole moment mu (Debye): 2.1545
Isotropic polarizability alpha (Bohr^3): 90.01
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1375.6967
Zero-point vibrational energy (Hartree): 0.171988
Internal energy at 0 K (Hartree): -366.092037
Internal energy at 298.15 K (Hartree): -366.082983
Enthalpy at 298.15 K (Hartree): -366.082039
Free energy at 298.15 K (Hartree): -366.127195
Heat capacity at 298.15 K (cal/mol K): 33.02
Atomization energy at 0 K (kcal/mol): -2027.479696473
Atomization energy at 298.15 K (kcal/mol): -2039.5743049391
Atomization enthalpy at 298.15 K (kcal/mol): -2050.836208962
Atomization free energy at 298.15 K (kcal/mol): -1893.549195585