Molecule SMILES: C1C2CC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.30303, 1.92786, 1.31317
Dipole moment mu (Debye): 0.3125
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1048.1141
Zero-point vibrational energy (Hartree): 0.186085
Internal energy at 0 K (Hartree): -349.940348
Internal energy at 298.15 K (Hartree): -349.932847
Enthalpy at 298.15 K (Hartree): -349.931903
Free energy at 298.15 K (Hartree): -349.971856
Heat capacity at 298.15 K (cal/mol K): 31.066
Atomization energy at 0 K (kcal/mol): -2080.897655116
Atomization energy at 298.15 K (kcal/mol): -2094.8559653121
Atomization enthalpy at 298.15 K (kcal/mol): -2106.71086534
Atomization free energy at 298.15 K (kcal/mol): -1938.2993724111