Molecule SMILES: C1C2CC1C=CC=CC2
Rotational constants A, B, C (GHz): 2.15571, 2.03027, 1.26845
Dipole moment mu (Debye): 0.7005
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1064.1027
Zero-point vibrational energy (Hartree): 0.186214
Internal energy at 0 K (Hartree): -349.949243
Internal energy at 298.15 K (Hartree): -349.941725
Enthalpy at 298.15 K (Hartree): -349.940781
Free energy at 298.15 K (Hartree): -349.981034
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -2086.4793476711
Atomization energy at 298.15 K (kcal/mol): -2100.4269902141
Atomization enthalpy at 298.15 K (kcal/mol): -2112.281890242
Atomization free energy at 298.15 K (kcal/mol): -1944.0586500131