Molecule SMILES: CCCc1c[nH]c(n1)C
Rotational constants A, B, C (GHz): 4.2358, 0.80276, 0.70964
Dipole moment mu (Debye): 3.2608
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1673.6044
Zero-point vibrational energy (Hartree): 0.18297
Internal energy at 0 K (Hartree): -383.332853
Internal energy at 298.15 K (Hartree): -383.323043
Enthalpy at 298.15 K (Hartree): -383.322099
Free energy at 298.15 K (Hartree): -383.368547
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -2029.647112559
Atomization energy at 298.15 K (kcal/mol): -2042.155249456
Atomization enthalpy at 298.15 K (kcal/mol): -2054.010149484
Atomization free energy at 298.15 K (kcal/mol): -1889.05936869