Molecule SMILES: CCC1OC2(CC2)C1C
Rotational constants A, B, C (GHz): 2.70122, 1.16934, 0.95001
Dipole moment mu (Debye): 1.5935
Isotropic polarizability alpha (Bohr^3): 86.28
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1370.554
Zero-point vibrational energy (Hartree): 0.20421
Internal energy at 0 K (Hartree): -388.269703
Internal energy at 298.15 K (Hartree): -388.259859
Enthalpy at 298.15 K (Hartree): -388.258915
Free energy at 298.15 K (Hartree): -388.304797
Heat capacity at 298.15 K (cal/mol K): 37.136
Atomization energy at 0 K (kcal/mol): -2150.552409134
Atomization energy at 298.15 K (kcal/mol): -2164.816943722
Atomization enthalpy at 298.15 K (kcal/mol): -2177.85783576
Atomization free energy at 298.15 K (kcal/mol): -1996.577388259