Molecule SMILES: CCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.21971, 1.31057, 1.18358
Dipole moment mu (Debye): 0.2527
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1095.6208
Zero-point vibrational energy (Hartree): 0.178376
Internal energy at 0 K (Hartree): -311.877009
Internal energy at 298.15 K (Hartree): -311.869275
Enthalpy at 298.15 K (Hartree): -311.868331
Free energy at 298.15 K (Hartree): -311.909136
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1944.999913513
Atomization energy at 298.15 K (kcal/mol): -1957.9228338591
Atomization enthalpy at 298.15 K (kcal/mol): -1969.185365391
Atomization free energy at 298.15 K (kcal/mol): -1811.917177284