Molecule SMILES: CCc1conc1CC
Rotational constants A, B, C (GHz): 1.75559, 1.67383, 0.96224
Dipole moment mu (Debye): 3.1678
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1287.1374
Zero-point vibrational energy (Hartree): 0.170639
Internal energy at 0 K (Hartree): -403.160522
Internal energy at 298.15 K (Hartree): -403.151107
Enthalpy at 298.15 K (Hartree): -403.150162
Free energy at 298.15 K (Hartree): -403.19579
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -1933.7787975751
Atomization energy at 298.15 K (kcal/mol): -1945.6462477831
Atomization enthalpy at 298.15 K (kcal/mol): -1956.907524297
Atomization free energy at 298.15 K (kcal/mol): -1799.661299005