Molecule SMILES: CCc1cc[nH]c1
Rotational constants A, B, C (GHz): 6.64589, 1.81588, 1.56812
Dipole moment mu (Debye): 1.7799
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.1989
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 816.0269
Zero-point vibrational energy (Hartree): 0.138594
Internal energy at 0 K (Hartree): -288.683173
Internal energy at 298.15 K (Hartree): -288.676268
Enthalpy at 298.15 K (Hartree): -288.675324
Free energy at 298.15 K (Hartree): -288.714329
Heat capacity at 298.15 K (cal/mol K): 25.695
Atomization energy at 0 K (kcal/mol): -1578.952578507
Atomization energy at 298.15 K (kcal/mol): -1588.84023782
Atomization enthalpy at 298.15 K (kcal/mol): -1597.731412841
Atomization free energy at 298.15 K (kcal/mol): -1474.1359851831