Molecule SMILES: C1C2CC1C=CC=C2
Rotational constants A, B, C (GHz): 3.12535, 2.61307, 1.8219
Dipole moment mu (Debye): 0.5618
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 787.253
Zero-point vibrational energy (Hartree): 0.157772
Internal energy at 0 K (Hartree): -310.667633
Internal energy at 298.15 K (Hartree): -310.661457
Enthalpy at 298.15 K (Hartree): -310.660513
Free energy at 298.15 K (Hartree): -310.697439
Heat capacity at 298.15 K (cal/mol K): 25.934
Atomization energy at 0 K (kcal/mol): -1813.9572090431
Atomization energy at 298.15 K (kcal/mol): -1826.080682923
Atomization enthalpy at 298.15 K (kcal/mol): -1836.157222445
Atomization free energy at 298.15 K (kcal/mol): -1692.788986197