Molecule SMILES: O=CC1=CC2CC2CC1
Rotational constants A, B, C (GHz): 3.68921, 1.15952, 0.97645
Dipole moment mu (Debye): 3.8768
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1223.1801
Zero-point vibrational energy (Hartree): 0.161264
Internal energy at 0 K (Hartree): -385.917045
Internal energy at 298.15 K (Hartree): -385.909339
Enthalpy at 298.15 K (Hartree): -385.908395
Free energy at 298.15 K (Hartree): -385.949237
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1929.94158004
Atomization energy at 298.15 K (kcal/mol): -1941.9935178941
Atomization enthalpy at 298.15 K (kcal/mol): -1952.662425912
Atomization free energy at 298.15 K (kcal/mol): -1800.887451591