Molecule SMILES: CC1(CC1)c2cc[nH]n2
Rotational constants A, B, C (GHz): 3.54687, 1.27884, 1.02179
Dipole moment mu (Debye): 1.9354
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1188.6516
Zero-point vibrational energy (Hartree): 0.16118
Internal energy at 0 K (Hartree): -382.086698
Internal energy at 298.15 K (Hartree): -382.07853
Enthalpy at 298.15 K (Hartree): -382.077586
Free energy at 298.15 K (Hartree): -382.119748
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1875.525254578
Atomization energy at 298.15 K (kcal/mol): -1887.2866557651
Atomization enthalpy at 298.15 K (kcal/mol): -1897.955563783
Atomization free energy at 298.15 K (kcal/mol): -1746.6493386851