Molecule SMILES: CCc1cc(no1)C
Rotational constants A, B, C (GHz): 6.03533, 1.21776, 1.0954
Dipole moment mu (Debye): 2.936
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1127.9045
Zero-point vibrational energy (Hartree): 0.141889
Internal energy at 0 K (Hartree): -363.880074
Internal energy at 298.15 K (Hartree): -363.871913
Enthalpy at 298.15 K (Hartree): -363.870969
Free energy at 298.15 K (Hartree): -363.913195
Heat capacity at 298.15 K (cal/mol K): 29.157
Atomization energy at 0 K (kcal/mol): -1661.985824405
Atomization energy at 298.15 K (kcal/mol): -1671.9738851581
Atomization enthalpy at 298.15 K (kcal/mol): -1681.457428675
Atomization free energy at 298.15 K (kcal/mol): -1549.0191441891