Molecule SMILES: CCCC1C2CC1C2O
Rotational constants A, B, C (GHz): 3.5488, 0.84069, 0.76679
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 86.55
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1601.9294
Zero-point vibrational energy (Hartree): 0.205843
Internal energy at 0 K (Hartree): -388.239962
Internal energy at 298.15 K (Hartree): -388.230616
Enthalpy at 298.15 K (Hartree): -388.229672
Free energy at 298.15 K (Hartree): -388.274475
Heat capacity at 298.15 K (cal/mol K): 35.882
Atomization energy at 0 K (kcal/mol): -2131.8896639651
Atomization energy at 298.15 K (kcal/mol): -2146.4666980351
Atomization enthalpy at 298.15 K (kcal/mol): -2159.507590073
Atomization free energy at 298.15 K (kcal/mol): -1977.5500603611