Molecule SMILES: CCCc1c(c[nH]n1)C
Rotational constants A, B, C (GHz): 2.94268, 1.01877, 0.80972
Dipole moment mu (Debye): 1.9702
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1482.5134
Zero-point vibrational energy (Hartree): 0.1832
Internal energy at 0 K (Hartree): -383.310741
Internal energy at 298.15 K (Hartree): -383.300965
Enthalpy at 298.15 K (Hartree): -383.30002
Free energy at 298.15 K (Hartree): -383.346522
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -2015.771633551
Atomization energy at 298.15 K (kcal/mol): -2028.3011057541
Atomization enthalpy at 298.15 K (kcal/mol): -2040.155378273
Atomization free energy at 298.15 K (kcal/mol): -1875.2384829651