Molecule SMILES: COC1C=CCCC=C1
Rotational constants A, B, C (GHz): 2.56931, 1.3776, 1.1361
Dipole moment mu (Debye): 0.8444
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1195.2429
Zero-point vibrational energy (Hartree): 0.183402
Internal energy at 0 K (Hartree): -387.080623
Internal energy at 298.15 K (Hartree): -387.071787
Enthalpy at 298.15 K (Hartree): -387.070843
Free energy at 298.15 K (Hartree): -387.114149
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -2032.2456273281
Atomization energy at 298.15 K (kcal/mol): -2045.3655855001
Atomization enthalpy at 298.15 K (kcal/mol): -2057.220485528
Atomization free energy at 298.15 K (kcal/mol): -1890.6576341131