Molecule SMILES: Cc1[nH]cc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.17853, 0.93412, 0.8488
Dipole moment mu (Debye): 3.118
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1409.0423
Zero-point vibrational energy (Hartree): 0.160464
Internal energy at 0 K (Hartree): -382.108212
Internal energy at 298.15 K (Hartree): -382.099479
Enthalpy at 298.15 K (Hartree): -382.098534
Free energy at 298.15 K (Hartree): -382.143293
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1889.025483204
Atomization energy at 298.15 K (kcal/mol): -1900.432341806
Atomization enthalpy at 298.15 K (kcal/mol): -1911.100622315
Atomization free energy at 298.15 K (kcal/mol): -1761.4240380901