Molecule SMILES: CC1C2OCCCC12C
Rotational constants A, B, C (GHz): 2.03576, 1.63246, 1.36668
Dipole moment mu (Debye): 1.3436
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1135.7526
Zero-point vibrational energy (Hartree): 0.20671
Internal energy at 0 K (Hartree): -388.289788
Internal energy at 298.15 K (Hartree): -388.280695
Enthalpy at 298.15 K (Hartree): -388.279751
Free energy at 298.15 K (Hartree): -388.323078
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -2163.155927399
Atomization energy at 298.15 K (kcal/mol): -2177.891721246
Atomization enthalpy at 298.15 K (kcal/mol): -2190.932613284
Atomization free energy at 298.15 K (kcal/mol): -2008.048880288