Molecule SMILES: O=C1C2CC2C11CCO1
Rotational constants A, B, C (GHz): 2.80217, 1.61172, 1.27769
Dipole moment mu (Debye): 3.628
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1020.158
Zero-point vibrational energy (Hartree): 0.135844
Internal energy at 0 K (Hartree): -421.791474
Internal energy at 298.15 K (Hartree): -421.783784
Enthalpy at 298.15 K (Hartree): -421.78284
Free energy at 298.15 K (Hartree): -421.824123
Heat capacity at 298.15 K (cal/mol K): 29.016
Atomization energy at 0 K (kcal/mol): -1714.8114145521
Atomization energy at 298.15 K (kcal/mol): -1725.0956595531
Atomization enthalpy at 298.15 K (kcal/mol): -1734.578575561
Atomization free energy at 298.15 K (kcal/mol): -1599.1589958161