Molecule SMILES: CCC1CCC2OC12C
Rotational constants A, B, C (GHz): 2.39993, 1.38638, 1.02572
Dipole moment mu (Debye): 1.7432
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1280.2964
Zero-point vibrational energy (Hartree): 0.20575
Internal energy at 0 K (Hartree): -388.30609
Internal energy at 298.15 K (Hartree): -388.296754
Enthalpy at 298.15 K (Hartree): -388.29581
Free energy at 298.15 K (Hartree): -388.33991
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -2173.385579117
Atomization energy at 298.15 K (kcal/mol): -2187.9688882771
Atomization enthalpy at 298.15 K (kcal/mol): -2201.009780315
Atomization free energy at 298.15 K (kcal/mol): -2018.611111776