Molecule SMILES: C1C2CCCCCC1O2
Rotational constants A, B, C (GHz): 2.00065, 1.99954, 1.24868
Dipole moment mu (Debye): 1.4428
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1110.2763
Zero-point vibrational energy (Hartree): 0.209301
Internal energy at 0 K (Hartree): -388.289528
Internal energy at 298.15 K (Hartree): -388.281506
Enthalpy at 298.15 K (Hartree): -388.280562
Free energy at 298.15 K (Hartree): -388.321708
Heat capacity at 298.15 K (cal/mol K): 32.577
Atomization energy at 0 K (kcal/mol): -2162.9927750591
Atomization energy at 298.15 K (kcal/mol): -2178.4006310451
Atomization enthalpy at 298.15 K (kcal/mol): -2191.441523083
Atomization free energy at 298.15 K (kcal/mol): -2007.1891929581