Molecule SMILES: CCc1[nH]cc(n1)C
Rotational constants A, B, C (GHz): 4.44284, 1.38612, 1.09802
Dipole moment mu (Debye): 3.0634
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1115.6372
Zero-point vibrational energy (Hartree): 0.154683
Internal energy at 0 K (Hartree): -344.043651
Internal energy at 298.15 K (Hartree): -344.035211
Enthalpy at 298.15 K (Hartree): -344.034267
Free energy at 298.15 K (Hartree): -344.077539
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1752.360925603
Atomization energy at 298.15 K (kcal/mol): -1763.0624640891
Atomization enthalpy at 298.15 K (kcal/mol): -1773.139003611
Atomization free energy at 298.15 K (kcal/mol): -1633.137980657